Molecule SMILES: Cc1nc(=O)nc(o1)N
Rotational constants A, B, C (GHz): 2.04752, 1.97218, 1.01111
Dipole moment mu (Debye): 7.4433
Isotropic polarizability alpha (Bohr^3): 67.03
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1099.2763
Zero-point vibrational energy (Hartree): 0.101007
Internal energy at 0 K (Hartree): -470.080515
Internal energy at 298.15 K (Hartree): -470.072294
Enthalpy at 298.15 K (Hartree): -470.07135
Free energy at 298.15 K (Hartree): -470.113697
Heat capacity at 298.15 K (cal/mol K): 29.615
Atomization energy at 0 K (kcal/mol): -1450.374729389
Atomization energy at 298.15 K (kcal/mol): -1457.658226352
Atomization enthalpy at 298.15 K (kcal/mol): -1465.362154345
Atomization free energy at 298.15 K (kcal/mol): -1354.188894851