Molecule SMILES: CC1(O)CC2C=CCC12
Rotational constants A, B, C (GHz): 2.85548, 1.45648, 1.29822
Dipole moment mu (Debye): 1.2041
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1082.4782
Zero-point vibrational energy (Hartree): 0.183087
Internal energy at 0 K (Hartree): -387.096011
Internal energy at 298.15 K (Hartree): -387.087729
Enthalpy at 298.15 K (Hartree): -387.086785
Free energy at 298.15 K (Hartree): -387.128343
Heat capacity at 298.15 K (cal/mol K): 33.645
Atomization energy at 0 K (kcal/mol): -2041.90173582
Atomization energy at 298.15 K (kcal/mol): -2055.3693339781
Atomization enthalpy at 298.15 K (kcal/mol): -2067.224234006
Atomization free energy at 298.15 K (kcal/mol): -1899.564496859