Molecule SMILES: CC1(C)C=CC(=O)C1O
Rotational constants A, B, C (GHz): 2.46696, 1.54554, 1.20333
Dipole moment mu (Debye): 3.0773
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0543
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 1097.6003
Zero-point vibrational energy (Hartree): 0.15808
Internal energy at 0 K (Hartree): -423.065389
Internal energy at 298.15 K (Hartree): -423.056426
Enthalpy at 298.15 K (Hartree): -423.055482
Free energy at 298.15 K (Hartree): -423.098556
Heat capacity at 298.15 K (cal/mol K): 34.39
Atomization energy at 0 K (kcal/mol): -1886.3529223731
Atomization energy at 298.15 K (kcal/mol): -1897.6154539051
Atomization enthalpy at 298.15 K (kcal/mol): -1908.284361923
Atomization free energy at 298.15 K (kcal/mol): -1757.654591527