Molecule SMILES: C1C2CC3OC4CC1C234
Rotational constants A, B, C (GHz): 2.83041, 1.9984, 1.41781
Dipole moment mu (Debye): 1.9977
Isotropic polarizability alpha (Bohr^3): 91.95
HOMO energy (Hartree): -0.1386
LUMO energy (Hartree): -0.0638
HOMO-LUMO gap (Hartree): 0.0747
Electronic spatial extent r2 (Bohr^2): 942.7307
Zero-point vibrational energy (Hartree): 0.158927
Internal energy at 0 K (Hartree): -385.748296
Internal energy at 298.15 K (Hartree): -385.74118
Enthalpy at 298.15 K (Hartree): -385.740236
Free energy at 298.15 K (Hartree): -385.779365
Heat capacity at 298.15 K (cal/mol K): 29.845
Atomization energy at 0 K (kcal/mol): -1824.050063799
Atomization energy at 298.15 K (kcal/mol): -1836.472231963
Atomization enthalpy at 298.15 K (kcal/mol): -1847.141139981
Atomization free energy at 298.15 K (kcal/mol): -1694.291242743