Molecule SMILES: C1OC2=NCCC3C1N23
Rotational constants A, B, C (GHz): 3.11422, 2.00515, 1.49752
Dipole moment mu (Debye): 3.7983
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 887.4895
Zero-point vibrational energy (Hartree): 0.140009
Internal energy at 0 K (Hartree): -417.971888
Internal energy at 298.15 K (Hartree): -417.965612
Enthalpy at 298.15 K (Hartree): -417.964668
Free energy at 298.15 K (Hartree): -418.002314
Heat capacity at 298.15 K (cal/mol K): 25.887
Atomization energy at 0 K (kcal/mol): -1667.147713439
Atomization energy at 298.15 K (kcal/mol): -1678.318628657
Atomization enthalpy at 298.15 K (kcal/mol): -1687.801544665
Atomization free energy at 298.15 K (kcal/mol): -1549.74015203