Molecule SMILES: CCC(O)C1CC=CC1
Rotational constants A, B, C (GHz): 3.47957, 0.9381, 0.77865
Dipole moment mu (Debye): 1.3592
Isotropic polarizability alpha (Bohr^3): 86.75
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1527.2827
Zero-point vibrational energy (Hartree): 0.20558
Internal energy at 0 K (Hartree): -388.308194
Internal energy at 298.15 K (Hartree): -388.298406
Enthalpy at 298.15 K (Hartree): -388.297462
Free energy at 298.15 K (Hartree): -388.343154
Heat capacity at 298.15 K (cal/mol K): 36.792
Atomization energy at 0 K (kcal/mol): -2174.7058580531
Atomization energy at 298.15 K (kcal/mol): -2189.005533145
Atomization enthalpy at 298.15 K (kcal/mol): -2202.046425183
Atomization free energy at 298.15 K (kcal/mol): -2020.646750972