Molecule SMILES: C1OC1C1C2CC=CC12
Rotational constants A, B, C (GHz): 3.39939, 1.16468, 1.1374
Dipole moment mu (Debye): 2.024
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1167.0162
Zero-point vibrational energy (Hartree): 0.160665
Internal energy at 0 K (Hartree): -385.858819
Internal energy at 298.15 K (Hartree): -385.85125
Enthalpy at 298.15 K (Hartree): -385.850306
Free energy at 298.15 K (Hartree): -385.89129
Heat capacity at 298.15 K (cal/mol K): 29.722
Atomization energy at 0 K (kcal/mol): -1893.404241006
Atomization energy at 298.15 K (kcal/mol): -1905.542147593
Atomization enthalpy at 298.15 K (kcal/mol): -1916.211055611
Atomization free energy at 298.15 K (kcal/mol): -1764.5251875681