Molecule SMILES: CC1CC=C(C=O)C1O
Rotational constants A, B, C (GHz): 2.71073, 1.38918, 1.03243
Dipole moment mu (Debye): 3.5509
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0665
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1180.3138
Zero-point vibrational energy (Hartree): 0.15908
Internal energy at 0 K (Hartree): -423.057129
Internal energy at 298.15 K (Hartree): -423.048441
Enthalpy at 298.15 K (Hartree): -423.047496
Free energy at 298.15 K (Hartree): -423.090434
Heat capacity at 298.15 K (cal/mol K): 32.939
Atomization energy at 0 K (kcal/mol): -1881.169698033
Atomization energy at 298.15 K (kcal/mol): -1892.6047945401
Atomization enthalpy at 298.15 K (kcal/mol): -1903.2730750491
Atomization free energy at 298.15 K (kcal/mol): -1752.5579634291