Molecule SMILES: CC1CC1(C)C(=O)C=O
Rotational constants A, B, C (GHz): 2.59689, 1.21661, 0.98746
Dipole moment mu (Debye): 1.9396
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0887
HOMO-LUMO gap (Hartree): 0.1567
Electronic spatial extent r2 (Bohr^2): 1263.162
Zero-point vibrational energy (Hartree): 0.15592
Internal energy at 0 K (Hartree): -423.040423
Internal energy at 298.15 K (Hartree): -423.030503
Enthalpy at 298.15 K (Hartree): -423.029559
Free energy at 298.15 K (Hartree): -423.076011
Heat capacity at 298.15 K (cal/mol K): 35.48
Atomization energy at 0 K (kcal/mol): -1870.686532679
Atomization energy at 298.15 K (kcal/mol): -1881.3485380981
Atomization enthalpy at 298.15 K (kcal/mol): -1892.017446116
Atomization free energy at 298.15 K (kcal/mol): -1743.5074011221