Molecule SMILES: c12c([nH]nc1O)[nH]nn2
Rotational constants A, B, C (GHz): 3.63197, 1.65986, 1.13944
Dipole moment mu (Debye): 5.1105
Isotropic polarizability alpha (Bohr^3): 61.83
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 944.7433
Zero-point vibrational energy (Hartree): 0.080537
Internal energy at 0 K (Hartree): -464.958927
Internal energy at 298.15 K (Hartree): -464.952171
Enthalpy at 298.15 K (Hartree): -464.951227
Free energy at 298.15 K (Hartree): -464.989988
Heat capacity at 298.15 K (cal/mol K): 25.498
Atomization energy at 0 K (kcal/mol): -1213.544675172
Atomization energy at 298.15 K (kcal/mol): -1219.969739823
Atomization enthalpy at 298.15 K (kcal/mol): -1226.487675806
Atomization free energy at 298.15 K (kcal/mol): -1129.038665651