Molecule SMILES: OC12CC3C=CCC1C23
Rotational constants A, B, C (GHz): 3.20632, 1.59874, 1.30002
Dipole moment mu (Debye): 1.227
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1010.7886
Zero-point vibrational energy (Hartree): 0.161282
Internal energy at 0 K (Hartree): -385.868756
Internal energy at 298.15 K (Hartree): -385.861428
Enthalpy at 298.15 K (Hartree): -385.860484
Free energy at 298.15 K (Hartree): -385.900028
Heat capacity at 298.15 K (cal/mol K): 30.318
Atomization energy at 0 K (kcal/mol): -1899.6397979391
Atomization energy at 298.15 K (kcal/mol): -1911.9289341951
Atomization enthalpy at 298.15 K (kcal/mol): -1922.597842213
Atomization free energy at 298.15 K (kcal/mol): -1770.0083612101