Molecule SMILES: NC1C(=N)OCC11CN1
Rotational constants A, B, C (GHz): 2.71326, 1.57303, 1.12638
Dipole moment mu (Debye): 0.5683
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1082.4006
Zero-point vibrational energy (Hartree): 0.150287
Internal energy at 0 K (Hartree): -435.249541
Internal energy at 298.15 K (Hartree): -435.241353
Enthalpy at 298.15 K (Hartree): -435.240409
Free energy at 298.15 K (Hartree): -435.282303
Heat capacity at 298.15 K (cal/mol K): 31.279
Atomization energy at 0 K (kcal/mol): -1692.430678558
Atomization energy at 298.15 K (kcal/mol): -1703.289721803
Atomization enthalpy at 298.15 K (kcal/mol): -1713.365633816
Atomization free energy at 298.15 K (kcal/mol): -1569.495390368