Molecule SMILES: c1([nH]nc(n1)O)N
Rotational constants A, B, C (GHz): 7.40721, 2.23329, 1.71949
Dipole moment mu (Debye): 4.2508
Isotropic polarizability alpha (Bohr^3): 47.77
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 660.259
Zero-point vibrational energy (Hartree): 0.081192
Internal energy at 0 K (Hartree): -372.782655
Internal energy at 298.15 K (Hartree): -372.776571
Enthalpy at 298.15 K (Hartree): -372.775627
Free energy at 298.15 K (Hartree): -372.812166
Heat capacity at 298.15 K (cal/mol K): 22.591
Atomization energy at 0 K (kcal/mol): -1059.232681964
Atomization energy at 298.15 K (kcal/mol): -1065.19025241
Atomization enthalpy at 298.15 K (kcal/mol): -1071.116447406
Atomization free energy at 298.15 K (kcal/mol): -985.630896336