Molecule SMILES: Cc1coc(nc1=O)C
Rotational constants A, B, C (GHz): 3.24472, 1.38524, 0.98254
Dipole moment mu (Debye): 4.7118
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1172.9503
Zero-point vibrational energy (Hartree): 0.123693
Internal energy at 0 K (Hartree): -437.954286
Internal energy at 298.15 K (Hartree): -437.945795
Enthalpy at 298.15 K (Hartree): -437.944851
Free energy at 298.15 K (Hartree): -437.987683
Heat capacity at 298.15 K (cal/mol K): 30.607
Atomization energy at 0 K (kcal/mol): -1668.3732385161
Atomization energy at 298.15 K (kcal/mol): -1677.265668555
Atomization enthalpy at 298.15 K (kcal/mol): -1686.155588558
Atomization free energy at 298.15 K (kcal/mol): -1559.567570479