Molecule SMILES: CC1COC2CCC1C2
Rotational constants A, B, C (GHz): 2.5414, 1.66018, 1.43677
Dipole moment mu (Debye): 1.3665
Isotropic polarizability alpha (Bohr^3): 83.36
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1058.0281
Zero-point vibrational energy (Hartree): 0.209845
Internal energy at 0 K (Hartree): -388.31628
Internal energy at 298.15 K (Hartree): -388.308533
Enthalpy at 298.15 K (Hartree): -388.307589
Free energy at 298.15 K (Hartree): -388.347951
Heat capacity at 298.15 K (cal/mol K): 32.34
Atomization energy at 0 K (kcal/mol): -2179.7798958271
Atomization energy at 298.15 K (kcal/mol): -2195.360316788
Atomization enthalpy at 298.15 K (kcal/mol): -2208.401208826
Atomization free energy at 298.15 K (kcal/mol): -2023.656911645