Molecule SMILES: Cc1nc(n(n1)C=O)C
Rotational constants A, B, C (GHz): 2.50106, 1.46709, 0.93544
Dipole moment mu (Debye): 3.3233
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1215.3371
Zero-point vibrational energy (Hartree): 0.123939
Internal energy at 0 K (Hartree): -434.125443
Internal energy at 298.15 K (Hartree): -434.116764
Enthalpy at 298.15 K (Hartree): -434.11582
Free energy at 298.15 K (Hartree): -434.159075
Heat capacity at 298.15 K (cal/mol K): 30.502
Atomization energy at 0 K (kcal/mol): -1614.90068659
Atomization energy at 298.15 K (kcal/mol): -1623.674517428
Atomization enthalpy at 298.15 K (kcal/mol): -1632.564437431
Atomization free energy at 298.15 K (kcal/mol): -1505.882293002