Molecule SMILES: OCC12CC(C1)(N2)C=O
Rotational constants A, B, C (GHz): 4.85086, 0.93569, 0.90226
Dipole moment mu (Debye): 1.1281
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1301.7388
Zero-point vibrational energy (Hartree): 0.147012
Internal energy at 0 K (Hartree): -439.016252
Internal energy at 298.15 K (Hartree): -439.007659
Enthalpy at 298.15 K (Hartree): -439.006715
Free energy at 298.15 K (Hartree): -439.050016
Heat capacity at 298.15 K (cal/mol K): 31.805
Atomization energy at 0 K (kcal/mol): -1706.9148412961
Atomization energy at 298.15 K (kcal/mol): -1717.520370905
Atomization enthalpy at 298.15 K (kcal/mol): -1727.596282918
Atomization free energy at 298.15 K (kcal/mol): -1584.9685072901