Molecule SMILES: CC1=NCC(O1)C1CN1
Rotational constants A, B, C (GHz): 3.17289, 1.23537, 1.03407
Dipole moment mu (Debye): 1.9198
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1210.7419
Zero-point vibrational energy (Hartree): 0.160585
Internal energy at 0 K (Hartree): -419.204366
Internal energy at 298.15 K (Hartree): -419.195825
Enthalpy at 298.15 K (Hartree): -419.194881
Free energy at 298.15 K (Hartree): -419.238299
Heat capacity at 298.15 K (cal/mol K): 31.314
Atomization energy at 0 K (kcal/mol): -1812.687130827
Atomization energy at 298.15 K (kcal/mol): -1824.2138436481
Atomization enthalpy at 298.15 K (kcal/mol): -1834.882751666
Atomization free energy at 298.15 K (kcal/mol): -1684.109281709