Molecule SMILES: CC1CC2=CCCC12O
Rotational constants A, B, C (GHz): 2.30158, 1.54323, 1.45773
Dipole moment mu (Debye): 1.1549
Isotropic polarizability alpha (Bohr^3): 84.42
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1076.3501
Zero-point vibrational energy (Hartree): 0.182744
Internal energy at 0 K (Hartree): -387.077913
Internal energy at 298.15 K (Hartree): -387.069316
Enthalpy at 298.15 K (Hartree): -387.068372
Free energy at 298.15 K (Hartree): -387.11055
Heat capacity at 298.15 K (cal/mol K): 34.239
Atomization energy at 0 K (kcal/mol): -2030.5450779381
Atomization energy at 298.15 K (kcal/mol): -2043.8150107611
Atomization enthalpy at 298.15 K (kcal/mol): -2055.669910789
Atomization free energy at 298.15 K (kcal/mol): -1888.3992292221