Molecule SMILES: c1c(nc(oc1=O)N)N
Rotational constants A, B, C (GHz): 2.0839, 1.89354, 0.99261
Dipole moment mu (Debye): 5.0096
Isotropic polarizability alpha (Bohr^3): 70.47
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1100.5742
Zero-point vibrational energy (Hartree): 0.102243
Internal energy at 0 K (Hartree): -470.096614
Internal energy at 298.15 K (Hartree): -470.088575
Enthalpy at 298.15 K (Hartree): -470.087631
Free energy at 298.15 K (Hartree): -470.128877
Heat capacity at 298.15 K (cal/mol K): 30.657
Atomization energy at 0 K (kcal/mol): -1460.47699678
Atomization energy at 298.15 K (kcal/mol): -1467.874700381
Atomization enthalpy at 298.15 K (kcal/mol): -1475.578628374
Atomization free energy at 298.15 K (kcal/mol): -1363.714481471