Molecule SMILES: NC(=O)CN1CC1CO
Rotational constants A, B, C (GHz): 3.16474, 0.93423, 0.79845
Dipole moment mu (Debye): 4.9209
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0442
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1440.2515
Zero-point vibrational energy (Hartree): 0.158357
Internal energy at 0 K (Hartree): -456.335863
Internal energy at 298.15 K (Hartree): -456.326028
Enthalpy at 298.15 K (Hartree): -456.325083
Free energy at 298.15 K (Hartree): -456.371621
Heat capacity at 298.15 K (cal/mol K): 35.429
Atomization energy at 0 K (kcal/mol): -1758.526829037
Atomization energy at 298.15 K (kcal/mol): -1769.240917703
Atomization enthalpy at 298.15 K (kcal/mol): -1779.909198212
Atomization free energy at 298.15 K (kcal/mol): -1630.838160172