Molecule SMILES: CC1(O)CC2CCC=C12
Rotational constants A, B, C (GHz): 3.15442, 1.2716, 1.12784
Dipole moment mu (Debye): 1.5988
Isotropic polarizability alpha (Bohr^3): 85.45
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1189.584
Zero-point vibrational energy (Hartree): 0.182451
Internal energy at 0 K (Hartree): -387.077029
Internal energy at 298.15 K (Hartree): -387.068402
Enthalpy at 298.15 K (Hartree): -387.067457
Free energy at 298.15 K (Hartree): -387.109772
Heat capacity at 298.15 K (cal/mol K): 34.312
Atomization energy at 0 K (kcal/mol): -2029.990359982
Atomization energy at 298.15 K (kcal/mol): -2043.241467535
Atomization enthalpy at 298.15 K (kcal/mol): -2055.095740054
Atomization free energy at 298.15 K (kcal/mol): -1887.91102722