Molecule SMILES: CC1CC2OCCC12C
Rotational constants A, B, C (GHz): 2.07188, 1.60749, 1.44472
Dipole moment mu (Debye): 1.5166
Isotropic polarizability alpha (Bohr^3): 84.03
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1111.9212
Zero-point vibrational energy (Hartree): 0.206819
Internal energy at 0 K (Hartree): -388.297978
Internal energy at 298.15 K (Hartree): -388.289227
Enthalpy at 298.15 K (Hartree): -388.288283
Free energy at 298.15 K (Hartree): -388.330876
Heat capacity at 298.15 K (cal/mol K): 34.871
Atomization energy at 0 K (kcal/mol): -2168.2952261091
Atomization energy at 298.15 K (kcal/mol): -2183.245628034
Atomization enthalpy at 298.15 K (kcal/mol): -2196.286520072
Atomization free energy at 298.15 K (kcal/mol): -2012.94219547