Molecule SMILES: CCC1CNC(=O)CO1
Rotational constants A, B, C (GHz): 4.006, 0.98875, 0.83117
Dipole moment mu (Debye): 3.7696
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1398.3418
Zero-point vibrational energy (Hartree): 0.171945
Internal energy at 0 K (Hartree): -440.329094
Internal energy at 298.15 K (Hartree): -440.32008
Enthalpy at 298.15 K (Hartree): -440.319136
Free energy at 298.15 K (Hartree): -440.363115
Heat capacity at 298.15 K (cal/mol K): 33.437
Atomization energy at 0 K (kcal/mol): -1902.88339196
Atomization energy at 298.15 K (kcal/mol): -1915.0018457681
Atomization enthalpy at 298.15 K (kcal/mol): -1926.2637497911
Atomization free energy at 298.15 K (kcal/mol): -1767.727365995