Molecule SMILES: CC1CC2=CCCC2O1
Rotational constants A, B, C (GHz): 3.72527, 1.22843, 1.02379
Dipole moment mu (Debye): 1.1996
Isotropic polarizability alpha (Bohr^3): 85.17
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1234.7133
Zero-point vibrational energy (Hartree): 0.184433
Internal energy at 0 K (Hartree): -387.113899
Internal energy at 298.15 K (Hartree): -387.105812
Enthalpy at 298.15 K (Hartree): -387.104868
Free energy at 298.15 K (Hartree): -387.146753
Heat capacity at 298.15 K (cal/mol K): 31.805
Atomization energy at 0 K (kcal/mol): -2053.1266168121
Atomization energy at 298.15 K (kcal/mol): -2066.7165792251
Atomization enthalpy at 298.15 K (kcal/mol): -2078.571479253
Atomization free energy at 298.15 K (kcal/mol): -1911.1169375491