Molecule SMILES: CC12CC1C1(COC1)C2
Rotational constants A, B, C (GHz): 3.94347, 1.11736, 1.03199
Dipole moment mu (Debye): 2.1894
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1243.9236
Zero-point vibrational energy (Hartree): 0.182347
Internal energy at 0 K (Hartree): -387.042856
Internal energy at 298.15 K (Hartree): -387.03433
Enthalpy at 298.15 K (Hartree): -387.033386
Free energy at 298.15 K (Hartree): -387.076234
Heat capacity at 298.15 K (cal/mol K): 32.86
Atomization energy at 0 K (kcal/mol): -2008.546494925
Atomization energy at 298.15 K (kcal/mol): -2021.8609808871
Atomization enthalpy at 298.15 K (kcal/mol): -2033.715880915
Atomization free energy at 298.15 K (kcal/mol): -1866.8656303781