Molecule SMILES: CC1C(=O)CC=C1C
Rotational constants A, B, C (GHz): 3.1406, 1.90448, 1.27099
Dipole moment mu (Debye): 2.7138
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 976.3973
Zero-point vibrational energy (Hartree): 0.152837
Internal energy at 0 K (Hartree): -347.850474
Internal energy at 298.15 K (Hartree): -347.842251
Enthalpy at 298.15 K (Hartree): -347.841307
Free energy at 298.15 K (Hartree): -347.883138
Heat capacity at 298.15 K (cal/mol K): 30.53
Atomization energy at 0 K (kcal/mol): -1792.0157293491
Atomization energy at 298.15 K (kcal/mol): -1802.854064797
Atomization enthalpy at 298.15 K (kcal/mol): -1812.930604319
Atomization free energy at 298.15 K (kcal/mol): -1672.384903553