Molecule SMILES: COC1CC11C2CC1O2
Rotational constants A, B, C (GHz): 4.11128, 1.07312, 0.98131
Dipole moment mu (Debye): 2.3002
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 1260.9311
Zero-point vibrational energy (Hartree): 0.157657
Internal energy at 0 K (Hartree): -422.911403
Internal energy at 298.15 K (Hartree): -422.903073
Enthalpy at 298.15 K (Hartree): -422.902129
Free energy at 298.15 K (Hartree): -422.944571
Heat capacity at 298.15 K (cal/mol K): 31.636
Atomization energy at 0 K (kcal/mol): -1789.7253214991
Atomization energy at 298.15 K (kcal/mol): -1801.385066228
Atomization enthalpy at 298.15 K (kcal/mol): -1812.053974246
Atomization free energy at 298.15 K (kcal/mol): -1661.0276181621