Molecule SMILES: OC1C2CC3CN2C13
Rotational constants A, B, C (GHz): 4.35649, 2.09097, 1.96332
Dipole moment mu (Debye): 1.1139
Isotropic polarizability alpha (Bohr^3): 66.84
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 748.2981
Zero-point vibrational energy (Hartree): 0.145335
Internal energy at 0 K (Hartree): -363.802955
Internal energy at 298.15 K (Hartree): -363.796978
Enthalpy at 298.15 K (Hartree): -363.796034
Free energy at 298.15 K (Hartree): -363.832652
Heat capacity at 298.15 K (cal/mol K): 24.939
Atomization energy at 0 K (kcal/mol): -1613.5929578341
Atomization energy at 298.15 K (kcal/mol): -1624.9514982431
Atomization enthalpy at 298.15 K (kcal/mol): -1634.43504176
Atomization free energy at 298.15 K (kcal/mol): -1498.477686802