Molecule SMILES: CC1C(=O)CC(C)=C1C
Rotational constants A, B, C (GHz): 2.22558, 1.49059, 0.95328
Dipole moment mu (Debye): 2.8972
Isotropic polarizability alpha (Bohr^3): 86.24
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1284.2939
Zero-point vibrational energy (Hartree): 0.180327
Internal energy at 0 K (Hartree): -387.145103
Internal energy at 298.15 K (Hartree): -387.135178
Enthalpy at 298.15 K (Hartree): -387.134234
Free energy at 298.15 K (Hartree): -387.17994
Heat capacity at 298.15 K (cal/mol K): 36.512
Atomization energy at 0 K (kcal/mol): -2072.7074076481
Atomization energy at 298.15 K (kcal/mol): -2085.144008519
Atomization enthalpy at 298.15 K (kcal/mol): -2096.998908547
Atomization free energy at 298.15 K (kcal/mol): -1931.942078732