Molecule SMILES: CC1=CCCC2(O)CC12
Rotational constants A, B, C (GHz): 2.48217, 1.4857, 1.10948
Dipole moment mu (Debye): 1.2827
Isotropic polarizability alpha (Bohr^3): 84.74
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1180.3972
Zero-point vibrational energy (Hartree): 0.183007
Internal energy at 0 K (Hartree): -387.100579
Internal energy at 298.15 K (Hartree): -387.091924
Enthalpy at 298.15 K (Hartree): -387.09098
Free energy at 298.15 K (Hartree): -387.133175
Heat capacity at 298.15 K (cal/mol K): 34.639
Atomization energy at 0 K (kcal/mol): -2044.768196932
Atomization energy at 298.15 K (kcal/mol): -2058.0017342331
Atomization enthalpy at 298.15 K (kcal/mol): -2069.856634261
Atomization free energy at 298.15 K (kcal/mol): -1902.5966203471