Molecule SMILES: c1(c([nH]nc1O)N)N
Rotational constants A, B, C (GHz): 3.3755, 2.05021, 1.28719
Dipole moment mu (Debye): 1.6454
Isotropic polarizability alpha (Bohr^3): 60.17
HOMO energy (Hartree): -0.1973
LUMO energy (Hartree): 0.047
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 881.3912
Zero-point vibrational energy (Hartree): 0.109518
Internal energy at 0 K (Hartree): -412.04965
Internal energy at 298.15 K (Hartree): -412.0418
Enthalpy at 298.15 K (Hartree): -412.040856
Free energy at 298.15 K (Hartree): -412.081245
Heat capacity at 298.15 K (cal/mol K): 29.243
Atomization energy at 0 K (kcal/mol): -1322.583776557
Atomization energy at 298.15 K (kcal/mol): -1330.09945185
Atomization enthalpy at 298.15 K (kcal/mol): -1337.804007352
Atomization free energy at 298.15 K (kcal/mol): -1227.791639508