Molecule SMILES: C1OCC1C1C2CC1C2
Rotational constants A, B, C (GHz): 4.35378, 0.97208, 0.94122
Dipole moment mu (Debye): 1.9305
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 1329.6983
Zero-point vibrational energy (Hartree): 0.184626
Internal energy at 0 K (Hartree): -387.00943
Internal energy at 298.15 K (Hartree): -387.001626
Enthalpy at 298.15 K (Hartree): -387.000681
Free energy at 298.15 K (Hartree): -387.043125
Heat capacity at 298.15 K (cal/mol K): 29.971
Atomization energy at 0 K (kcal/mol): -1987.5713790911
Atomization energy at 298.15 K (kcal/mol): -2001.3389265511
Atomization enthalpy at 298.15 K (kcal/mol): -2013.19319907
Atomization free energy at 298.15 K (kcal/mol): -1846.089434897