Molecule SMILES: NC1CC(CO)OC1=O
Rotational constants A, B, C (GHz): 3.22004, 1.0797, 0.85988
Dipole moment mu (Debye): 2.366
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1320.4272
Zero-point vibrational energy (Hartree): 0.148562
Internal energy at 0 K (Hartree): -476.258544
Internal energy at 298.15 K (Hartree): -476.24966
Enthalpy at 298.15 K (Hartree): -476.248716
Free energy at 298.15 K (Hartree): -476.292513
Heat capacity at 298.15 K (cal/mol K): 32.65
Atomization energy at 0 K (kcal/mol): -1722.279399161
Atomization energy at 298.15 K (kcal/mol): -1732.701696142
Atomization enthalpy at 298.15 K (kcal/mol): -1742.7776081551
Atomization free energy at 298.15 K (kcal/mol): -1600.205680828