Molecule SMILES: OC1C2NC(=NC12)C#C
Rotational constants A, B, C (GHz): 3.70399, 1.25143, 1.19689
Dipole moment mu (Debye): 1.6636
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.1883
Electronic spatial extent r2 (Bohr^2): 1058.3055
Zero-point vibrational energy (Hartree): 0.112376
Internal energy at 0 K (Hartree): -416.756252
Internal energy at 298.15 K (Hartree): -416.748282
Enthalpy at 298.15 K (Hartree): -416.747338
Free energy at 298.15 K (Hartree): -416.788583
Heat capacity at 298.15 K (cal/mol K): 30.425
Atomization energy at 0 K (kcal/mol): -1532.176802629
Atomization energy at 298.15 K (kcal/mol): -1540.507612113
Atomization enthalpy at 298.15 K (kcal/mol): -1548.804536111
Atomization free energy at 298.15 K (kcal/mol): -1429.3356076371