Molecule SMILES: CC1C2OCC12C
Rotational constants A, B, C (GHz): 3.5915, 2.78296, 2.08
Dipole moment mu (Debye): 1.7883
Isotropic polarizability alpha (Bohr^3): 64.1
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 714.6112
Zero-point vibrational energy (Hartree): 0.147788
Internal energy at 0 K (Hartree): -309.67984
Internal energy at 298.15 K (Hartree): -309.672685
Enthalpy at 298.15 K (Hartree): -309.67174
Free energy at 298.15 K (Hartree): -309.710496
Heat capacity at 298.15 K (cal/mol K): 26.876
Atomization energy at 0 K (kcal/mol): -1588.789409591
Atomization energy at 298.15 K (kcal/mol): -1599.408744398
Atomization enthalpy at 298.15 K (kcal/mol): -1608.892287915
Atomization free energy at 298.15 K (kcal/mol): -1477.025664128