Molecule SMILES: CC12CC1C1CC(C2)O1
Rotational constants A, B, C (GHz): 2.96911, 1.60713, 1.43014
Dipole moment mu (Debye): 1.5502
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1020.8641
Zero-point vibrational energy (Hartree): 0.185023
Internal energy at 0 K (Hartree): -387.070908
Internal energy at 298.15 K (Hartree): -387.06352
Enthalpy at 298.15 K (Hartree): -387.062576
Free energy at 298.15 K (Hartree): -387.102127
Heat capacity at 298.15 K (cal/mol K): 31.161
Atomization energy at 0 K (kcal/mol): -2026.149377393
Atomization energy at 298.15 K (kcal/mol): -2040.1779685971
Atomization enthalpy at 298.15 K (kcal/mol): -2052.032868625
Atomization free energy at 298.15 K (kcal/mol): -1883.1137209151