Molecule SMILES: CC1CC=C(CO1)C=O
Rotational constants A, B, C (GHz): 4.28264, 0.98369, 0.82673
Dipole moment mu (Debye): 3.6962
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0555
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 1381.541
Zero-point vibrational energy (Hartree): 0.158841
Internal energy at 0 K (Hartree): -423.056388
Internal energy at 298.15 K (Hartree): -423.047731
Enthalpy at 298.15 K (Hartree): -423.046787
Free energy at 298.15 K (Hartree): -423.08976
Heat capacity at 298.15 K (cal/mol K): 32.355
Atomization energy at 0 K (kcal/mol): -1880.7047138641
Atomization energy at 298.15 K (kcal/mol): -1892.1592631501
Atomization enthalpy at 298.15 K (kcal/mol): -1902.828171168
Atomization free energy at 298.15 K (kcal/mol): -1752.1350223631