Molecule SMILES: OC12COC1CC1CC21
Rotational constants A, B, C (GHz): 2.41073, 1.81203, 1.5715
Dipole moment mu (Debye): 2.3725
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 956.2764
Zero-point vibrational energy (Hartree): 0.160836
Internal energy at 0 K (Hartree): -423.002718
Internal energy at 298.15 K (Hartree): -422.995353
Enthalpy at 298.15 K (Hartree): -422.994409
Free energy at 298.15 K (Hartree): -423.034001
Heat capacity at 298.15 K (cal/mol K): 30.356
Atomization energy at 0 K (kcal/mol): -1847.0263058341
Atomization energy at 298.15 K (kcal/mol): -1859.291596748
Atomization enthalpy at 298.15 K (kcal/mol): -1869.960504766
Atomization free energy at 298.15 K (kcal/mol): -1717.145748032