Molecule SMILES: CC(O)C1=CCC(C)C1
Rotational constants A, B, C (GHz): 3.13532, 0.92398, 0.85029
Dipole moment mu (Debye): 1.5828
Isotropic polarizability alpha (Bohr^3): 88.15
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1510.4875
Zero-point vibrational energy (Hartree): 0.205117
Internal energy at 0 K (Hartree): -388.312609
Internal energy at 298.15 K (Hartree): -388.302589
Enthalpy at 298.15 K (Hartree): -388.301645
Free energy at 298.15 K (Hartree): -388.347605
Heat capacity at 298.15 K (cal/mol K): 37.72
Atomization energy at 0 K (kcal/mol): -2177.4763102881
Atomization energy at 298.15 K (kcal/mol): -2191.630403292
Atomization enthalpy at 298.15 K (kcal/mol): -2204.67129533
Atomization free energy at 298.15 K (kcal/mol): -2023.439793531