Molecule SMILES: OC12CC3C1CN3C2
Rotational constants A, B, C (GHz): 3.65732, 2.3013, 2.10902
Dipole moment mu (Debye): 1.1294
Isotropic polarizability alpha (Bohr^3): 66.78
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 731.0648
Zero-point vibrational energy (Hartree): 0.144454
Internal energy at 0 K (Hartree): -363.797131
Internal energy at 298.15 K (Hartree): -363.791006
Enthalpy at 298.15 K (Hartree): -363.790061
Free energy at 298.15 K (Hartree): -363.826881
Heat capacity at 298.15 K (cal/mol K): 25.696
Atomization energy at 0 K (kcal/mol): -1609.938345418
Atomization energy at 298.15 K (kcal/mol): -1621.2040144951
Atomization enthalpy at 298.15 K (kcal/mol): -1630.686930503
Atomization free energy at 298.15 K (kcal/mol): -1494.856332363