Molecule SMILES: OCC1C2NC2C2CN12
Rotational constants A, B, C (GHz): 2.98146, 1.49188, 1.19866
Dipole moment mu (Debye): 3.3895
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1064.1658
Zero-point vibrational energy (Hartree): 0.161611
Internal energy at 0 K (Hartree): -419.145685
Internal energy at 298.15 K (Hartree): -419.138046
Enthalpy at 298.15 K (Hartree): -419.137102
Free energy at 298.15 K (Hartree): -419.177794
Heat capacity at 298.15 K (cal/mol K): 30.48
Atomization energy at 0 K (kcal/mol): -1775.8642751981
Atomization energy at 298.15 K (kcal/mol): -1787.957001137
Atomization enthalpy at 298.15 K (kcal/mol): -1798.625909155
Atomization free energy at 298.15 K (kcal/mol): -1646.141849664