Molecule SMILES: OC12CC3C(C=C1)C23
Rotational constants A, B, C (GHz): 3.517, 2.53561, 1.99457
Dipole moment mu (Debye): 1.1234
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 723.4339
Zero-point vibrational energy (Hartree): 0.131492
Internal energy at 0 K (Hartree): -346.569037
Internal energy at 298.15 K (Hartree): -346.562779
Enthalpy at 298.15 K (Hartree): -346.561835
Free energy at 298.15 K (Hartree): -346.598876
Heat capacity at 298.15 K (cal/mol K): 26.059
Atomization energy at 0 K (kcal/mol): -1615.75409883
Atomization energy at 298.15 K (kcal/mol): -1626.048383975
Atomization enthalpy at 298.15 K (kcal/mol): -1634.9389314869
Atomization free energy at 298.15 K (kcal/mol): -1507.7215218811