Molecule SMILES: C(c1c(c(no1)O)N)N
Rotational constants A, B, C (GHz): 3.0728, 1.21635, 0.92833
Dipole moment mu (Debye): 3.337
Isotropic polarizability alpha (Bohr^3): 68.7
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1229.1423
Zero-point vibrational energy (Hartree): 0.124747
Internal energy at 0 K (Hartree): -471.18168
Internal energy at 298.15 K (Hartree): -471.172384
Enthalpy at 298.15 K (Hartree): -471.17144
Free energy at 298.15 K (Hartree): -471.217
Heat capacity at 298.15 K (cal/mol K): 32.762
Atomization energy at 0 K (kcal/mol): -1513.51405746
Atomization energy at 298.15 K (kcal/mol): -1521.900087736
Atomization enthalpy at 298.15 K (kcal/mol): -1530.790007739
Atomization free energy at 298.15 K (kcal/mol): -1405.298875392