Molecule SMILES: CC1CC1COCC=O
Rotational constants A, B, C (GHz): 5.51119, 0.55806, 0.53325
Dipole moment mu (Debye): 3.1521
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 2067.1728
Zero-point vibrational energy (Hartree): 0.179137
Internal energy at 0 K (Hartree): -424.208829
Internal energy at 298.15 K (Hartree): -424.198301
Enthalpy at 298.15 K (Hartree): -424.197357
Free energy at 298.15 K (Hartree): -424.246353
Heat capacity at 298.15 K (cal/mol K): 36.203
Atomization energy at 0 K (kcal/mol): -1976.0201934191
Atomization energy at 298.15 K (kcal/mol): -1988.0777788541
Atomization enthalpy at 298.15 K (kcal/mol): -1999.9326788821
Atomization free energy at 298.15 K (kcal/mol): -1836.6849575141