Molecule SMILES: CC12CCC3CC1OC23
Rotational constants A, B, C (GHz): 2.44523, 2.1248, 1.5299
Dipole moment mu (Debye): 1.7354
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 959.8124
Zero-point vibrational energy (Hartree): 0.185755
Internal energy at 0 K (Hartree): -387.088921
Internal energy at 298.15 K (Hartree): -387.081867
Enthalpy at 298.15 K (Hartree): -387.080922
Free energy at 298.15 K (Hartree): -387.119758
Heat capacity at 298.15 K (cal/mol K): 30.173
Atomization energy at 0 K (kcal/mol): -2037.4526970101
Atomization energy at 298.15 K (kcal/mol): -2051.6908762201
Atomization enthalpy at 298.15 K (kcal/mol): -2063.545148739
Atomization free energy at 298.15 K (kcal/mol): -1894.1773320941