Molecule SMILES: O=C1CNC(=O)C11CO1
Rotational constants A, B, C (GHz): 2.31679, 1.99364, 1.16139
Dipole moment mu (Debye): 3.4789
Isotropic polarizability alpha (Bohr^3): 63.33
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0613
HOMO-LUMO gap (Hartree): 0.1891
Electronic spatial extent r2 (Bohr^2): 988.026
Zero-point vibrational energy (Hartree): 0.100833
Internal energy at 0 K (Hartree): -473.84977
Internal energy at 298.15 K (Hartree): -473.842137
Enthalpy at 298.15 K (Hartree): -473.841192
Free energy at 298.15 K (Hartree): -473.882271
Heat capacity at 298.15 K (cal/mol K): 27.905
Atomization energy at 0 K (kcal/mol): -1466.455275023
Atomization energy at 298.15 K (kcal/mol): -1474.108374787
Atomization enthalpy at 298.15 K (kcal/mol): -1481.811675271
Atomization free energy at 298.15 K (kcal/mol): -1370.202297022