Molecule SMILES: COC1C2C3CC=C1C23
Rotational constants A, B, C (GHz): 3.57439, 1.39084, 1.21524
Dipole moment mu (Debye): 0.5159
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 1087.001
Zero-point vibrational energy (Hartree): 0.159132
Internal energy at 0 K (Hartree): -385.778794
Internal energy at 298.15 K (Hartree): -385.771062
Enthalpy at 298.15 K (Hartree): -385.770118
Free energy at 298.15 K (Hartree): -385.811142
Heat capacity at 298.15 K (cal/mol K): 30.257
Atomization energy at 0 K (kcal/mol): -1843.1878332811
Atomization energy at 298.15 K (kcal/mol): -1855.223455901
Atomization enthalpy at 298.15 K (kcal/mol): -1865.892363919
Atomization free energy at 298.15 K (kcal/mol): -1714.2315962361