Molecule SMILES: CN1CC2COC(=O)C12
Rotational constants A, B, C (GHz): 2.36291, 1.94618, 1.25742
Dipole moment mu (Debye): 3.7851
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1013.3969
Zero-point vibrational energy (Hartree): 0.149061
Internal energy at 0 K (Hartree): -439.099349
Internal energy at 298.15 K (Hartree): -439.091515
Enthalpy at 298.15 K (Hartree): -439.09057
Free energy at 298.15 K (Hartree): -439.131871
Heat capacity at 298.15 K (cal/mol K): 29.447
Atomization energy at 0 K (kcal/mol): -1759.0589566691
Atomization energy at 298.15 K (kcal/mol): -1770.1407656091
Atomization enthalpy at 298.15 K (kcal/mol): -1780.216050113
Atomization free energy at 298.15 K (kcal/mol): -1636.333256485