Molecule SMILES: C1C2CC1C1OCCC21
Rotational constants A, B, C (GHz): 3.37597, 1.60862, 1.40929
Dipole moment mu (Debye): 1.3901
Isotropic polarizability alpha (Bohr^3): 80.86
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0897
HOMO-LUMO gap (Hartree): 0.3352
Electronic spatial extent r2 (Bohr^2): 1000.7856
Zero-point vibrational energy (Hartree): 0.18739
Internal energy at 0 K (Hartree): -387.089895
Internal energy at 298.15 K (Hartree): -387.083276
Enthalpy at 298.15 K (Hartree): -387.082332
Free energy at 298.15 K (Hartree): -387.120636
Heat capacity at 298.15 K (cal/mol K): 28.349
Atomization energy at 0 K (kcal/mol): -2038.0638907761
Atomization energy at 298.15 K (kcal/mol): -2052.5750364011
Atomization enthalpy at 298.15 K (kcal/mol): -2064.429936429
Atomization free energy at 298.15 K (kcal/mol): -1894.728284996