Molecule SMILES: CCC(=O)C1(CC1)CC
Rotational constants A, B, C (GHz): 2.14272, 1.25191, 0.93192
Dipole moment mu (Debye): 2.618
Isotropic polarizability alpha (Bohr^3): 86.49
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1396.8064
Zero-point vibrational energy (Hartree): 0.203701
Internal energy at 0 K (Hartree): -388.311767
Internal energy at 298.15 K (Hartree): -388.301298
Enthalpy at 298.15 K (Hartree): -388.300354
Free energy at 298.15 K (Hartree): -388.347518
Heat capacity at 298.15 K (cal/mol K): 38.587
Atomization energy at 0 K (kcal/mol): -2176.94794771
Atomization energy at 298.15 K (kcal/mol): -2190.820289173
Atomization enthalpy at 298.15 K (kcal/mol): -2203.861181211
Atomization free energy at 298.15 K (kcal/mol): -2023.385200248