Molecule SMILES: CC1CC=CC1C(C)=O
Rotational constants A, B, C (GHz): 2.70975, 1.29778, 1.10042
Dipole moment mu (Debye): 2.7066
Isotropic polarizability alpha (Bohr^3): 83.47
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1211.1136
Zero-point vibrational energy (Hartree): 0.181525
Internal energy at 0 K (Hartree): -387.127101
Internal energy at 298.15 K (Hartree): -387.117701
Enthalpy at 298.15 K (Hartree): -387.116757
Free energy at 298.15 K (Hartree): -387.16157
Heat capacity at 298.15 K (cal/mol K): 34.974
Atomization energy at 0 K (kcal/mol): -2061.41099063
Atomization energy at 298.15 K (kcal/mol): -2074.1770337261
Atomization enthalpy at 298.15 K (kcal/mol): -2086.031933754
Atomization free energy at 298.15 K (kcal/mol): -1920.4147384021