Molecule SMILES: CC1CC(C)([NH2+]1)C([O-])=O
Rotational constants A, B, C (GHz): 3.02637, 1.15744, 1.03703
Dipole moment mu (Debye): 5.3234
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1242.7192
Zero-point vibrational energy (Hartree): 0.170394
Internal energy at 0 K (Hartree): -440.316779
Internal energy at 298.15 K (Hartree): -440.307501
Enthalpy at 298.15 K (Hartree): -440.306557
Free energy at 298.15 K (Hartree): -440.351097
Heat capacity at 298.15 K (cal/mol K): 34.715
Atomization energy at 0 K (kcal/mol): -1895.1556186251
Atomization energy at 298.15 K (kcal/mol): -1907.1084100571
Atomization enthalpy at 298.15 K (kcal/mol): -1918.37031408
Atomization free energy at 298.15 K (kcal/mol): -1760.185962833