Molecule SMILES: C1CC(=O)C=CCC=C1
Rotational constants A, B, C (GHz): 2.30352, 1.62529, 1.08859
Dipole moment mu (Debye): 3.2247
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0514
HOMO-LUMO gap (Hartree): 0.1873
Electronic spatial extent r2 (Bohr^2): 1137.2355
Zero-point vibrational energy (Hartree): 0.161105
Internal energy at 0 K (Hartree): -385.91204
Internal energy at 298.15 K (Hartree): -385.903963
Enthalpy at 298.15 K (Hartree): -385.903019
Free energy at 298.15 K (Hartree): -385.945008
Heat capacity at 298.15 K (cal/mol K): 31.23
Atomization energy at 0 K (kcal/mol): -1926.800897495
Atomization energy at 298.15 K (kcal/mol): -1938.62002951
Atomization enthalpy at 298.15 K (kcal/mol): -1949.288937528
Atomization free energy at 298.15 K (kcal/mol): -1798.23371603