Molecule SMILES: OC1C2NC=NC12C#C
Rotational constants A, B, C (GHz): 2.92291, 1.51264, 1.26881
Dipole moment mu (Debye): 4.2444
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1003.3449
Zero-point vibrational energy (Hartree): 0.11232
Internal energy at 0 K (Hartree): -416.752817
Internal energy at 298.15 K (Hartree): -416.745008
Enthalpy at 298.15 K (Hartree): -416.744064
Free energy at 298.15 K (Hartree): -416.784726
Heat capacity at 298.15 K (cal/mol K): 30.576
Atomization energy at 0 K (kcal/mol): -1530.021309214
Atomization energy at 298.15 K (kcal/mol): -1538.453147647
Atomization enthalpy at 298.15 K (kcal/mol): -1546.750071645
Atomization free energy at 298.15 K (kcal/mol): -1426.915305424