Molecule SMILES: CN=c1nc([nH]nn1)O
Rotational constants A, B, C (GHz): 3.95778, 1.21976, 0.94727
Dipole moment mu (Debye): 3.3287
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0682
HOMO-LUMO gap (Hartree): 0.1677
Electronic spatial extent r2 (Bohr^2): 1171.5714
Zero-point vibrational energy (Hartree): 0.101194
Internal energy at 0 K (Hartree): -466.163227
Internal energy at 298.15 K (Hartree): -466.155284
Enthalpy at 298.15 K (Hartree): -466.154339
Free energy at 298.15 K (Hartree): -466.19611
Heat capacity at 298.15 K (cal/mol K): 28.901
Atomization energy at 0 K (kcal/mol): -1341.402143958
Atomization energy at 298.15 K (kcal/mol): -1348.859460914
Atomization enthalpy at 298.15 K (kcal/mol): -1356.562761398
Atomization free energy at 298.15 K (kcal/mol): -1244.668494063