Molecule SMILES: O=C1NC=NC1C#C
Rotational constants A, B, C (GHz): 3.37827, 2.08131, 1.40494
Dipole moment mu (Debye): 2.8166
Isotropic polarizability alpha (Bohr^3): 61
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 826.6979
Zero-point vibrational energy (Hartree): 0.084028
Internal energy at 0 K (Hartree): -377.524453
Internal energy at 298.15 K (Hartree): -377.517576
Enthalpy at 298.15 K (Hartree): -377.516631
Free energy at 298.15 K (Hartree): -377.555771
Heat capacity at 298.15 K (cal/mol K): 25.165
Atomization energy at 0 K (kcal/mol): -1290.9115148
Atomization energy at 298.15 K (kcal/mol): -1297.2619058801
Atomization enthalpy at 298.15 K (kcal/mol): -1303.779841863
Atomization free energy at 298.15 K (kcal/mol): -1209.932733368