Molecule SMILES: C1c2c(nn[nH]2)NC1=O
Rotational constants A, B, C (GHz): 5.15224, 1.30349, 1.04707
Dipole moment mu (Debye): 3.1136
Isotropic polarizability alpha (Bohr^3): 64.88
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1026.9451
Zero-point vibrational energy (Hartree): 0.092436
Internal energy at 0 K (Hartree): -448.950406
Internal energy at 298.15 K (Hartree): -448.943808
Enthalpy at 298.15 K (Hartree): -448.942863
Free energy at 298.15 K (Hartree): -448.98154
Heat capacity at 298.15 K (cal/mol K): 25.152
Atomization energy at 0 K (kcal/mol): -1356.801842327
Atomization energy at 298.15 K (kcal/mol): -1364.215233653
Atomization enthalpy at 298.15 K (kcal/mol): -1371.325538132
Atomization free energy at 298.15 K (kcal/mol): -1265.9642669961