Molecule SMILES: CC1CC(C=O)C(C)=C1
Rotational constants A, B, C (GHz): 2.59047, 1.16105, 0.87241
Dipole moment mu (Debye): 2.749
Isotropic polarizability alpha (Bohr^3): 86.66
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1381.1649
Zero-point vibrational energy (Hartree): 0.181078
Internal energy at 0 K (Hartree): -387.126617
Internal energy at 298.15 K (Hartree): -387.116953
Enthalpy at 298.15 K (Hartree): -387.116009
Free energy at 298.15 K (Hartree): -387.161808
Heat capacity at 298.15 K (cal/mol K): 35.296
Atomization energy at 0 K (kcal/mol): -2061.1072762741
Atomization energy at 298.15 K (kcal/mol): -2073.7076569941
Atomization enthalpy at 298.15 K (kcal/mol): -2085.562557022
Atomization free energy at 298.15 K (kcal/mol): -1920.5640855441