Molecule SMILES: CCC1CNC(=O)C1O
Rotational constants A, B, C (GHz): 3.2567, 1.11492, 0.90693
Dipole moment mu (Debye): 2.8802
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1316.9442
Zero-point vibrational energy (Hartree): 0.171848
Internal energy at 0 K (Hartree): -440.333261
Internal energy at 298.15 K (Hartree): -440.323977
Enthalpy at 298.15 K (Hartree): -440.323033
Free energy at 298.15 K (Hartree): -440.36763
Heat capacity at 298.15 K (cal/mol K): 34.35
Atomization energy at 0 K (kcal/mol): -1905.498221963
Atomization energy at 298.15 K (kcal/mol): -1917.4472483411
Atomization enthalpy at 298.15 K (kcal/mol): -1928.7091523641
Atomization free energy at 298.15 K (kcal/mol): -1770.5605691301