Molecule SMILES: Cc1nc(=O)nc(o1)C
Rotational constants A, B, C (GHz): 1.98131, 1.96427, 0.9986
Dipole moment mu (Debye): 6.3588
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1139.3128
Zero-point vibrational energy (Hartree): 0.111435
Internal energy at 0 K (Hartree): -454.01786
Internal energy at 298.15 K (Hartree): -454.009358
Enthalpy at 298.15 K (Hartree): -454.008414
Free energy at 298.15 K (Hartree): -454.051972
Heat capacity at 298.15 K (cal/mol K): 29.753
Atomization energy at 0 K (kcal/mol): -1559.662324338
Atomization energy at 298.15 K (kcal/mol): -1567.658671525
Atomization enthalpy at 298.15 K (kcal/mol): -1575.955595523
Atomization free energy at 298.15 K (kcal/mol): -1457.682699203