Molecule SMILES: Cc1nc(=O)cno1
Rotational constants A, B, C (GHz): 3.9616, 1.99977, 1.33998
Dipole moment mu (Debye): 3.0992
Isotropic polarizability alpha (Bohr^3): 59.25
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0779
HOMO-LUMO gap (Hartree): 0.1831
Electronic spatial extent r2 (Bohr^2): 842.6443
Zero-point vibrational energy (Hartree): 0.083207
Internal energy at 0 K (Hartree): -414.662766
Internal energy at 298.15 K (Hartree): -414.655897
Enthalpy at 298.15 K (Hartree): -414.654953
Free energy at 298.15 K (Hartree): -414.694437
Heat capacity at 298.15 K (cal/mol K): 24.119
Atomization energy at 0 K (kcal/mol): -1241.028314354
Atomization energy at 298.15 K (kcal/mol): -1247.383097997
Atomization enthalpy at 298.15 K (kcal/mol): -1253.901661489
Atomization free energy at 298.15 K (kcal/mol): -1160.015019927