Molecule SMILES: C1C2OC3CC=CC3C12
Rotational constants A, B, C (GHz): 3.09749, 1.74232, 1.4142
Dipole moment mu (Debye): 1.3366
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 966.5131
Zero-point vibrational energy (Hartree): 0.162073
Internal energy at 0 K (Hartree): -385.890116
Internal energy at 298.15 K (Hartree): -385.883258
Enthalpy at 298.15 K (Hartree): -385.882314
Free energy at 298.15 K (Hartree): -385.921527
Heat capacity at 298.15 K (cal/mol K): 28.216
Atomization energy at 0 K (kcal/mol): -1913.043390179
Atomization energy at 298.15 K (kcal/mol): -1925.627455665
Atomization enthalpy at 298.15 K (kcal/mol): -1936.296363683
Atomization free energy at 298.15 K (kcal/mol): -1783.499177201