Molecule SMILES: OC1C2CC=CC1C2O
Rotational constants A, B, C (GHz): 2.4034, 1.65519, 1.45935
Dipole moment mu (Debye): 2.5234
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 999.2803
Zero-point vibrational energy (Hartree): 0.161132
Internal energy at 0 K (Hartree): -423.016893
Internal energy at 298.15 K (Hartree): -423.009269
Enthalpy at 298.15 K (Hartree): -423.008325
Free energy at 298.15 K (Hartree): -423.048334
Heat capacity at 298.15 K (cal/mol K): 31.464
Atomization energy at 0 K (kcal/mol): -1855.9212459091
Atomization energy at 298.15 K (kcal/mol): -1868.0240119921
Atomization enthalpy at 298.15 K (kcal/mol): -1878.69292001
Atomization free energy at 298.15 K (kcal/mol): -1726.139834529