Molecule SMILES: CC(O)C1=CCCC1C
Rotational constants A, B, C (GHz): 2.46862, 1.22451, 1.02897
Dipole moment mu (Debye): 1.5133
Isotropic polarizability alpha (Bohr^3): 88.13
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1314.0967
Zero-point vibrational energy (Hartree): 0.205422
Internal energy at 0 K (Hartree): -388.310992
Internal energy at 298.15 K (Hartree): -388.301038
Enthalpy at 298.15 K (Hartree): -388.300093
Free energy at 298.15 K (Hartree): -388.345964
Heat capacity at 298.15 K (cal/mol K): 37.566
Atomization energy at 0 K (kcal/mol): -2176.461628235
Atomization energy at 298.15 K (kcal/mol): -2190.657136833
Atomization enthalpy at 298.15 K (kcal/mol): -2203.697401362
Atomization free energy at 298.15 K (kcal/mol): -2022.410051262