Molecule SMILES: CC1C2C=C(C)C1C2O
Rotational constants A, B, C (GHz): 2.24234, 1.55101, 1.20465
Dipole moment mu (Debye): 1.1434
Isotropic polarizability alpha (Bohr^3): 84.46
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1154.7284
Zero-point vibrational energy (Hartree): 0.182197
Internal energy at 0 K (Hartree): -387.066107
Internal energy at 298.15 K (Hartree): -387.057296
Enthalpy at 298.15 K (Hartree): -387.056352
Free energy at 298.15 K (Hartree): -387.098865
Heat capacity at 298.15 K (cal/mol K): 34.826
Atomization energy at 0 K (kcal/mol): -2023.1367066841
Atomization energy at 298.15 K (kcal/mol): -2036.2723525811
Atomization enthalpy at 298.15 K (kcal/mol): -2048.127252609
Atomization free energy at 298.15 K (kcal/mol): -1881.0667865571