Molecule SMILES: CC1=CCCC2CC12O
Rotational constants A, B, C (GHz): 2.15128, 1.77543, 1.1978
Dipole moment mu (Debye): 1.1659
Isotropic polarizability alpha (Bohr^3): 84.37
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1126.4343
Zero-point vibrational energy (Hartree): 0.182828
Internal energy at 0 K (Hartree): -387.095535
Internal energy at 298.15 K (Hartree): -387.086741
Enthalpy at 298.15 K (Hartree): -387.085796
Free energy at 298.15 K (Hartree): -387.128383
Heat capacity at 298.15 K (cal/mol K): 34.743
Atomization energy at 0 K (kcal/mol): -2041.603041536
Atomization energy at 298.15 K (kcal/mol): -2054.7493550861
Atomization enthalpy at 298.15 K (kcal/mol): -2066.603627605
Atomization free energy at 298.15 K (kcal/mol): -1899.5895972191