Molecule SMILES: CC12CC1C1COC2C1
Rotational constants A, B, C (GHz): 2.90215, 1.69078, 1.58175
Dipole moment mu (Debye): 1.5758
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 977.3736
Zero-point vibrational energy (Hartree): 0.185455
Internal energy at 0 K (Hartree): -387.08286
Internal energy at 298.15 K (Hartree): -387.075665
Enthalpy at 298.15 K (Hartree): -387.074721
Free energy at 298.15 K (Hartree): -387.113856
Heat capacity at 298.15 K (cal/mol K): 30.615
Atomization energy at 0 K (kcal/mol): -2033.649364961
Atomization energy at 298.15 K (kcal/mol): -2047.7990654021
Atomization enthalpy at 298.15 K (kcal/mol): -2059.65396543
Atomization free energy at 298.15 K (kcal/mol): -1890.4737739761