Molecule SMILES: CC1(C)CC(O)CC=C1
Rotational constants A, B, C (GHz): 2.42442, 1.2959, 1.05872
Dipole moment mu (Debye): 1.257
Isotropic polarizability alpha (Bohr^3): 87.52
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1270.7635
Zero-point vibrational energy (Hartree): 0.205744
Internal energy at 0 K (Hartree): -388.314732
Internal energy at 298.15 K (Hartree): -388.305279
Enthalpy at 298.15 K (Hartree): -388.304335
Free energy at 298.15 K (Hartree): -388.348102
Heat capacity at 298.15 K (cal/mol K): 37.52
Atomization energy at 0 K (kcal/mol): -2178.808511895
Atomization energy at 298.15 K (kcal/mol): -2193.3184025021
Atomization enthalpy at 298.15 K (kcal/mol): -2206.35929454
Atomization free energy at 298.15 K (kcal/mol): -2023.751665504