Molecule SMILES: CN1CC(=O)C(O)C1=O
Rotational constants A, B, C (GHz): 2.52238, 1.57312, 1.01068
Dipole moment mu (Debye): 4.2109
Isotropic polarizability alpha (Bohr^3): 67.12
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1125.9449
Zero-point vibrational energy (Hartree): 0.123117
Internal energy at 0 K (Hartree): -475.069915
Internal energy at 298.15 K (Hartree): -475.061106
Enthalpy at 298.15 K (Hartree): -475.060162
Free energy at 298.15 K (Hartree): -475.103655
Heat capacity at 298.15 K (cal/mol K): 31.376
Atomization energy at 0 K (kcal/mol): -1604.255623914
Atomization energy at 298.15 K (kcal/mol): -1612.947878582
Atomization enthalpy at 298.15 K (kcal/mol): -1621.837798585
Atomization free energy at 298.15 K (kcal/mol): -1495.409167792