Molecule SMILES: OC1C2CC1C1OC1C2
Rotational constants A, B, C (GHz): 2.95424, 1.5756, 1.43265
Dipole moment mu (Debye): 1.9225
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3294
Electronic spatial extent r2 (Bohr^2): 982.8694
Zero-point vibrational energy (Hartree): 0.161506
Internal energy at 0 K (Hartree): -422.999221
Internal energy at 298.15 K (Hartree): -422.992086
Enthalpy at 298.15 K (Hartree): -422.991142
Free energy at 298.15 K (Hartree): -423.030266
Heat capacity at 298.15 K (cal/mol K): 29.676
Atomization energy at 0 K (kcal/mol): -1844.831906861
Atomization energy at 298.15 K (kcal/mol): -1857.241524845
Atomization enthalpy at 298.15 K (kcal/mol): -1867.9104328631
Atomization free energy at 298.15 K (kcal/mol): -1714.8020019171