Molecule SMILES: Cc1nc(c(o1)C=O)N
Rotational constants A, B, C (GHz): 2.39537, 1.4689, 0.91621
Dipole moment mu (Debye): 4.0338
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.1758
Electronic spatial extent r2 (Bohr^2): 1211.4339
Zero-point vibrational energy (Hartree): 0.112291
Internal energy at 0 K (Hartree): -454.004878
Internal energy at 298.15 K (Hartree): -453.996305
Enthalpy at 298.15 K (Hartree): -453.995361
Free energy at 298.15 K (Hartree): -454.038408
Heat capacity at 298.15 K (cal/mol K): 30.699
Atomization energy at 0 K (kcal/mol): -1551.5160025
Atomization energy at 298.15 K (kcal/mol): -1559.467796548
Atomization enthalpy at 298.15 K (kcal/mol): -1567.764720546
Atomization free energy at 298.15 K (kcal/mol): -1449.171167127