Molecule SMILES: c1(c(n[nH]n1)O)N
Rotational constants A, B, C (GHz): 3.83556, 3.61386, 1.86488
Dipole moment mu (Debye): 1.1279
Isotropic polarizability alpha (Bohr^3): 48.34
HOMO energy (Hartree): -0.2026
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 615.7505
Zero-point vibrational energy (Hartree): 0.080429
Internal energy at 0 K (Hartree): -372.752005
Internal energy at 298.15 K (Hartree): -372.745511
Enthalpy at 298.15 K (Hartree): -372.744567
Free energy at 298.15 K (Hartree): -372.782099
Heat capacity at 298.15 K (cal/mol K): 23.156
Atomization energy at 0 K (kcal/mol): -1039.999531114
Atomization energy at 298.15 K (kcal/mol): -1045.69982287
Atomization enthalpy at 298.15 K (kcal/mol): -1051.626017866
Atomization free energy at 298.15 K (kcal/mol): -966.763583233