Molecule SMILES: CC1OC2CCC1CO2
Rotational constants A, B, C (GHz): 2.49453, 1.6457, 1.62669
Dipole moment mu (Debye): 2.1735
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 999.4942
Zero-point vibrational energy (Hartree): 0.185662
Internal energy at 0 K (Hartree): -424.248638
Internal energy at 298.15 K (Hartree): -424.240932
Enthalpy at 298.15 K (Hartree): -424.239988
Free energy at 298.15 K (Hartree): -424.280811
Heat capacity at 298.15 K (cal/mol K): 30.936
Atomization energy at 0 K (kcal/mol): -2001.0006992001
Atomization energy at 298.15 K (kcal/mol): -2014.8291150331
Atomization enthalpy at 298.15 K (kcal/mol): -2026.684015061
Atomization free energy at 298.15 K (kcal/mol): -1858.3076626361