Molecule SMILES: COC12CC3C1C2C3C
Rotational constants A, B, C (GHz): 3.74066, 1.1704, 1.08315
Dipole moment mu (Debye): 0.9196
Isotropic polarizability alpha (Bohr^3): 82.66
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0961
HOMO-LUMO gap (Hartree): 0.3304
Electronic spatial extent r2 (Bohr^2): 1226.4321
Zero-point vibrational energy (Hartree): 0.18203
Internal energy at 0 K (Hartree): -387.029846
Internal energy at 298.15 K (Hartree): -387.021276
Enthalpy at 298.15 K (Hartree): -387.020332
Free energy at 298.15 K (Hartree): -387.062826
Heat capacity at 298.15 K (cal/mol K): 33.357
Atomization energy at 0 K (kcal/mol): -2000.3826028351
Atomization energy at 298.15 K (kcal/mol): -2013.669478401
Atomization enthalpy at 298.15 K (kcal/mol): -2025.524378429
Atomization free energy at 298.15 K (kcal/mol): -1858.451989706