Molecule SMILES: Cc1cnoc(=O)n1
Rotational constants A, B, C (GHz): 3.90575, 2.00714, 1.33677
Dipole moment mu (Debye): 5.7594
Isotropic polarizability alpha (Bohr^3): 59.27
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): -0.1042
HOMO-LUMO gap (Hartree): 0.1701
Electronic spatial extent r2 (Bohr^2): 846.2787
Zero-point vibrational energy (Hartree): 0.082949
Internal energy at 0 K (Hartree): -414.661762
Internal energy at 298.15 K (Hartree): -414.654902
Enthalpy at 298.15 K (Hartree): -414.653958
Free energy at 298.15 K (Hartree): -414.693429
Heat capacity at 298.15 K (cal/mol K): 24.219
Atomization energy at 0 K (kcal/mol): -1240.398295318
Atomization energy at 298.15 K (kcal/mol): -1246.758726542
Atomization enthalpy at 298.15 K (kcal/mol): -1253.277290034
Atomization free energy at 298.15 K (kcal/mol): -1159.382490855