Molecule SMILES: CCC(O)C1=CCCC1
Rotational constants A, B, C (GHz): 3.53157, 0.85448, 0.82512
Dipole moment mu (Debye): 1.5924
Isotropic polarizability alpha (Bohr^3): 88.61
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1560.6213
Zero-point vibrational energy (Hartree): 0.205593
Internal energy at 0 K (Hartree): -388.311064
Internal energy at 298.15 K (Hartree): -388.301018
Enthalpy at 298.15 K (Hartree): -388.300074
Free energy at 298.15 K (Hartree): -388.346566
Heat capacity at 298.15 K (cal/mol K): 37.055
Atomization energy at 0 K (kcal/mol): -2176.506808883
Atomization energy at 298.15 K (kcal/mol): -2190.644586653
Atomization enthalpy at 298.15 K (kcal/mol): -2203.685478691
Atomization free energy at 298.15 K (kcal/mol): -2022.78781168