Molecule SMILES: CC1CC2C3OC(C1)C23
Rotational constants A, B, C (GHz): 2.68313, 1.71333, 1.51946
Dipole moment mu (Debye): 1.689
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 997.8014
Zero-point vibrational energy (Hartree): 0.185276
Internal energy at 0 K (Hartree): -387.064202
Internal energy at 298.15 K (Hartree): -387.056785
Enthalpy at 298.15 K (Hartree): -387.055841
Free energy at 298.15 K (Hartree): -387.095609
Heat capacity at 298.15 K (cal/mol K): 30.77
Atomization energy at 0 K (kcal/mol): -2021.9413020391
Atomization energy at 298.15 K (kcal/mol): -2035.9516954821
Atomization enthalpy at 298.15 K (kcal/mol): -2047.80659551
Atomization free energy at 298.15 K (kcal/mol): -1879.0236172531