Molecule SMILES: C(c1c(c([nH]n1)N)N)O
Rotational constants A, B, C (GHz): 2.98272, 1.29295, 0.93458
Dipole moment mu (Debye): 2.8509
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.1821
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1212.4369
Zero-point vibrational energy (Hartree): 0.137952
Internal energy at 0 K (Hartree): -451.327928
Internal energy at 298.15 K (Hartree): -451.318548
Enthalpy at 298.15 K (Hartree): -451.317604
Free energy at 298.15 K (Hartree): -451.361997
Heat capacity at 298.15 K (cal/mol K): 34.146
Atomization energy at 0 K (kcal/mol): -1593.015055197
Atomization energy at 298.15 K (kcal/mol): -1602.2369274611
Atomization enthalpy at 298.15 K (kcal/mol): -1611.719843469
Atomization free energy at 298.15 K (kcal/mol): -1477.277295237