Molecule SMILES: CC12OC3C1C2C31CC1
Rotational constants A, B, C (GHz): 3.92172, 1.30913, 1.28814
Dipole moment mu (Debye): 1.6302
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1080.065
Zero-point vibrational energy (Hartree): 0.158601
Internal energy at 0 K (Hartree): -385.808403
Internal energy at 298.15 K (Hartree): -385.80074
Enthalpy at 298.15 K (Hartree): -385.799796
Free energy at 298.15 K (Hartree): -385.840101
Heat capacity at 298.15 K (cal/mol K): 31.07
Atomization energy at 0 K (kcal/mol): -1861.767747262
Atomization energy at 298.15 K (kcal/mol): -1873.846668003
Atomization enthalpy at 298.15 K (kcal/mol): -1884.515576021
Atomization free energy at 298.15 K (kcal/mol): -1732.403629367