Molecule SMILES: CC1=CCC2C1CC2=O
Rotational constants A, B, C (GHz): 2.85087, 1.44569, 1.14264
Dipole moment mu (Debye): 2.8649
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1122.0355
Zero-point vibrational energy (Hartree): 0.159459
Internal energy at 0 K (Hartree): -385.921928
Internal energy at 298.15 K (Hartree): -385.913845
Enthalpy at 298.15 K (Hartree): -385.912901
Free energy at 298.15 K (Hartree): -385.954711
Heat capacity at 298.15 K (cal/mol K): 31.239
Atomization energy at 0 K (kcal/mol): -1933.005706487
Atomization energy at 298.15 K (kcal/mol): -1944.8210734481
Atomization enthalpy at 298.15 K (kcal/mol): -1955.489981466
Atomization free energy at 298.15 K (kcal/mol): -1804.322435857