Molecule SMILES: CC1CC(CC=O)C=C1
Rotational constants A, B, C (GHz): 4.46249, 0.78749, 0.7269
Dipole moment mu (Debye): 2.9337
Isotropic polarizability alpha (Bohr^3): 85.9
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1600.443
Zero-point vibrational energy (Hartree): 0.181555
Internal energy at 0 K (Hartree): -387.117849
Internal energy at 298.15 K (Hartree): -387.108462
Enthalpy at 298.15 K (Hartree): -387.107518
Free energy at 298.15 K (Hartree): -387.153195
Heat capacity at 298.15 K (cal/mol K): 34.322
Atomization energy at 0 K (kcal/mol): -2055.605277362
Atomization energy at 298.15 K (kcal/mol): -2068.3794780751
Atomization enthalpy at 298.15 K (kcal/mol): -2080.234378103
Atomization free energy at 298.15 K (kcal/mol): -1915.1593505271