Molecule SMILES: CCc1ncnc(=O)o1
Rotational constants A, B, C (GHz): 3.91685, 1.1807, 0.91741
Dipole moment mu (Debye): 4.4046
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2859
LUMO energy (Hartree): -0.0826
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1219.893
Zero-point vibrational energy (Hartree): 0.112592
Internal energy at 0 K (Hartree): -454.014243
Internal energy at 298.15 K (Hartree): -454.006154
Enthalpy at 298.15 K (Hartree): -454.005209
Free energy at 298.15 K (Hartree): -454.047863
Heat capacity at 298.15 K (cal/mol K): 28.587
Atomization energy at 0 K (kcal/mol): -1557.3926242851
Atomization energy at 298.15 K (kcal/mol): -1565.648132689
Atomization enthalpy at 298.15 K (kcal/mol): -1573.944429178
Atomization free energy at 298.15 K (kcal/mol): -1455.104264722