Molecule SMILES: CC1(OCC1[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.30609, 1.47668, 1.21804
Dipole moment mu (Debye): 6.1552
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1095.5484
Zero-point vibrational energy (Hartree): 0.146721
Internal energy at 0 K (Hartree): -476.227139
Internal energy at 298.15 K (Hartree): -476.217926
Enthalpy at 298.15 K (Hartree): -476.216982
Free energy at 298.15 K (Hartree): -476.261076
Heat capacity at 298.15 K (cal/mol K): 34.068
Atomization energy at 0 K (kcal/mol): -1702.5724790161
Atomization energy at 298.15 K (kcal/mol): -1712.7883255361
Atomization enthalpy at 298.15 K (kcal/mol): -1722.864237549
Atomization free energy at 298.15 K (kcal/mol): -1580.4786803951