Molecule SMILES: CC1CC2OC12CC=O
Rotational constants A, B, C (GHz): 2.86516, 1.18667, 0.98021
Dipole moment mu (Debye): 2.7923
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1246.8208
Zero-point vibrational energy (Hartree): 0.156797
Internal energy at 0 K (Hartree): -423.002989
Internal energy at 298.15 K (Hartree): -422.993917
Enthalpy at 298.15 K (Hartree): -422.992973
Free energy at 298.15 K (Hartree): -423.037675
Heat capacity at 298.15 K (cal/mol K): 33.09
Atomization energy at 0 K (kcal/mol): -1847.1963607731
Atomization energy at 298.15 K (kcal/mol): -1858.390493824
Atomization enthalpy at 298.15 K (kcal/mol): -1869.059401842
Atomization free energy at 298.15 K (kcal/mol): -1719.451216098