Molecule SMILES: CC12OCC1C2(C)C=O
Rotational constants A, B, C (GHz): 2.41377, 1.58155, 1.27372
Dipole moment mu (Debye): 1.595
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1073.3111
Zero-point vibrational energy (Hartree): 0.156798
Internal energy at 0 K (Hartree): -423.00404
Internal energy at 298.15 K (Hartree): -422.994997
Enthalpy at 298.15 K (Hartree): -422.994053
Free energy at 298.15 K (Hartree): -423.037236
Heat capacity at 298.15 K (cal/mol K): 33.916
Atomization energy at 0 K (kcal/mol): -1847.855872732
Atomization energy at 298.15 K (kcal/mol): -1859.068203544
Atomization enthalpy at 298.15 K (kcal/mol): -1869.737111562
Atomization free energy at 298.15 K (kcal/mol): -1719.1757396471