Molecule SMILES: C1CC2C1C=C1COC21
Rotational constants A, B, C (GHz): 3.40642, 1.56476, 1.33287
Dipole moment mu (Debye): 1.3798
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1006.1798
Zero-point vibrational energy (Hartree): 0.16188
Internal energy at 0 K (Hartree): -385.842037
Internal energy at 298.15 K (Hartree): -385.83513
Enthalpy at 298.15 K (Hartree): -385.834185
Free energy at 298.15 K (Hartree): -385.873235
Heat capacity at 298.15 K (cal/mol K): 28.222
Atomization energy at 0 K (kcal/mol): -1882.8733849681
Atomization energy at 298.15 K (kcal/mol): -1895.4267025131
Atomization enthalpy at 298.15 K (kcal/mol): -1906.094983022
Atomization free energy at 298.15 K (kcal/mol): -1753.1955125731