Molecule SMILES: CC1CC2(CCC=C2)O1
Rotational constants A, B, C (GHz): 4.21772, 1.07261, 1.00174
Dipole moment mu (Debye): 1.5707
Isotropic polarizability alpha (Bohr^3): 85.03
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1287.1291
Zero-point vibrational energy (Hartree): 0.18307
Internal energy at 0 K (Hartree): -387.098071
Internal energy at 298.15 K (Hartree): -387.089598
Enthalpy at 298.15 K (Hartree): -387.088654
Free energy at 298.15 K (Hartree): -387.131552
Heat capacity at 298.15 K (cal/mol K): 32.843
Atomization energy at 0 K (kcal/mol): -2043.1944043601
Atomization energy at 298.15 K (kcal/mol): -2056.5421482991
Atomization enthalpy at 298.15 K (kcal/mol): -2068.397048327
Atomization free energy at 298.15 K (kcal/mol): -1901.5781732401