Molecule SMILES: CC12CC1(CO)COC2
Rotational constants A, B, C (GHz): 2.38257, 1.46643, 1.08874
Dipole moment mu (Debye): 2.7673
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1183.7668
Zero-point vibrational energy (Hartree): 0.182427
Internal energy at 0 K (Hartree): -424.216805
Internal energy at 298.15 K (Hartree): -424.207677
Enthalpy at 298.15 K (Hartree): -424.206733
Free energy at 298.15 K (Hartree): -424.250384
Heat capacity at 298.15 K (cal/mol K): 34.731
Atomization energy at 0 K (kcal/mol): -1981.0252052031
Atomization energy at 298.15 K (kcal/mol): -1993.9613032381
Atomization enthalpy at 298.15 K (kcal/mol): -2005.816203266
Atomization free energy at 298.15 K (kcal/mol): -1839.2144462931