Molecule SMILES: C1OC2C1N1N=NC=C21
Rotational constants A, B, C (GHz): 4.41208, 1.53451, 1.31917
Dipole moment mu (Debye): 4.1983
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 918.4052
Zero-point vibrational energy (Hartree): 0.103749
Internal energy at 0 K (Hartree): -432.788561
Internal energy at 298.15 K (Hartree): -432.782459
Enthalpy at 298.15 K (Hartree): -432.781514
Free energy at 298.15 K (Hartree): -432.819332
Heat capacity at 298.15 K (cal/mol K): 23.399
Atomization energy at 0 K (kcal/mol): -1403.846819566
Atomization energy at 298.15 K (kcal/mol): -1412.4606356091
Atomization enthalpy at 298.15 K (kcal/mol): -1420.1639360931
Atomization free energy at 298.15 K (kcal/mol): -1306.404084501