Molecule SMILES: CNc1[nH]nc(n1)O
Rotational constants A, B, C (GHz): 6.91471, 1.32029, 1.12152
Dipole moment mu (Debye): 4.7579
Isotropic polarizability alpha (Bohr^3): 59.84
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): 0.0439
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1007.2469
Zero-point vibrational energy (Hartree): 0.109238
Internal energy at 0 K (Hartree): -412.064901
Internal energy at 298.15 K (Hartree): -412.057281
Enthalpy at 298.15 K (Hartree): -412.056337
Free energy at 298.15 K (Hartree): -412.096765
Heat capacity at 298.15 K (cal/mol K): 27.446
Atomization energy at 0 K (kcal/mol): -1332.153916316
Atomization energy at 298.15 K (kcal/mol): -1339.813918679
Atomization enthalpy at 298.15 K (kcal/mol): -1347.518474181
Atomization free energy at 298.15 K (kcal/mol): -1237.530579188