Molecule SMILES: CN1CC1C1OC1C=O
Rotational constants A, B, C (GHz): 3.77702, 0.89762, 0.78218
Dipole moment mu (Debye): 2.6413
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1448.9185
Zero-point vibrational energy (Hartree): 0.145009
Internal energy at 0 K (Hartree): -439.028431
Internal energy at 298.15 K (Hartree): -439.019304
Enthalpy at 298.15 K (Hartree): -439.018359
Free energy at 298.15 K (Hartree): -439.063437
Heat capacity at 298.15 K (cal/mol K): 32.598
Atomization energy at 0 K (kcal/mol): -1714.5572734071
Atomization energy at 298.15 K (kcal/mol): -1724.82771321
Atomization enthalpy at 298.15 K (kcal/mol): -1734.902997714
Atomization free energy at 298.15 K (kcal/mol): -1593.390305579