Molecule SMILES: C1CC1C1CC2COC12
Rotational constants A, B, C (GHz): 3.70921, 1.11481, 0.99603
Dipole moment mu (Debye): 1.6078
Isotropic polarizability alpha (Bohr^3): 82.51
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1272.0538
Zero-point vibrational energy (Hartree): 0.1838
Internal energy at 0 K (Hartree): -387.039145
Internal energy at 298.15 K (Hartree): -387.031086
Enthalpy at 298.15 K (Hartree): -387.030141
Free energy at 298.15 K (Hartree): -387.072344
Heat capacity at 298.15 K (cal/mol K): 31.338
Atomization energy at 0 K (kcal/mol): -2006.2178090261
Atomization energy at 298.15 K (kcal/mol): -2019.8253416911
Atomization enthalpy at 298.15 K (kcal/mol): -2031.67961421
Atomization free energy at 298.15 K (kcal/mol): -1864.4246203681