Molecule SMILES: COC12CC3CC(C1)C23
Rotational constants A, B, C (GHz): 3.6023, 1.38142, 1.23401
Dipole moment mu (Debye): 0.8975
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.3229
Electronic spatial extent r2 (Bohr^2): 1100.0615
Zero-point vibrational energy (Hartree): 0.183495
Internal energy at 0 K (Hartree): -387.042973
Internal energy at 298.15 K (Hartree): -387.035123
Enthalpy at 298.15 K (Hartree): -387.034179
Free energy at 298.15 K (Hartree): -387.075072
Heat capacity at 298.15 K (cal/mol K): 31.579
Atomization energy at 0 K (kcal/mol): -2008.6199134781
Atomization energy at 298.15 K (kcal/mol): -2022.3585955241
Atomization enthalpy at 298.15 K (kcal/mol): -2034.213495552
Atomization free energy at 298.15 K (kcal/mol): -1866.1364649201