Molecule SMILES: C1C2CC3OCC=C3C12
Rotational constants A, B, C (GHz): 3.55134, 1.51736, 1.20177
Dipole moment mu (Debye): 1.6367
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1052.1909
Zero-point vibrational energy (Hartree): 0.162118
Internal energy at 0 K (Hartree): -385.882085
Internal energy at 298.15 K (Hartree): -385.87512
Enthalpy at 298.15 K (Hartree): -385.874176
Free energy at 298.15 K (Hartree): -385.913412
Heat capacity at 298.15 K (cal/mol K): 28.452
Atomization energy at 0 K (kcal/mol): -1908.0038654001
Atomization energy at 298.15 K (kcal/mol): -1920.520787423
Atomization enthalpy at 298.15 K (kcal/mol): -1931.189695441
Atomization free energy at 298.15 K (kcal/mol): -1778.406941666