Molecule SMILES: CC1C=C(C)CC1C=O
Rotational constants A, B, C (GHz): 2.55596, 1.21255, 0.9338
Dipole moment mu (Debye): 3.0168
Isotropic polarizability alpha (Bohr^3): 85.59
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1328.266
Zero-point vibrational energy (Hartree): 0.181115
Internal energy at 0 K (Hartree): -387.123875
Internal energy at 298.15 K (Hartree): -387.11429
Enthalpy at 298.15 K (Hartree): -387.113346
Free energy at 298.15 K (Hartree): -387.158665
Heat capacity at 298.15 K (cal/mol K): 35.3
Atomization energy at 0 K (kcal/mol): -2059.3866465961
Atomization energy at 298.15 K (kcal/mol): -2072.0366005271
Atomization enthalpy at 298.15 K (kcal/mol): -2083.891500555
Atomization free energy at 298.15 K (kcal/mol): -1918.5918247571