Molecule SMILES: CC1(C=O)C2CC1C=C2
Rotational constants A, B, C (GHz): 2.48343, 1.85919, 1.39255
Dipole moment mu (Debye): 2.514
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 990.839
Zero-point vibrational energy (Hartree): 0.158602
Internal energy at 0 K (Hartree): -385.860756
Internal energy at 298.15 K (Hartree): -385.852653
Enthalpy at 298.15 K (Hartree): -385.851709
Free energy at 298.15 K (Hartree): -385.893435
Heat capacity at 298.15 K (cal/mol K): 31.632
Atomization energy at 0 K (kcal/mol): -1894.619725939
Atomization energy at 298.15 K (kcal/mol): -1906.42254272
Atomization enthalpy at 298.15 K (kcal/mol): -1917.091450738
Atomization free energy at 298.15 K (kcal/mol): -1765.871194373