Molecule SMILES: Cc1c(noc1N)C=O
Rotational constants A, B, C (GHz): 3.131, 1.33781, 0.94357
Dipole moment mu (Debye): 4.3063
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): -0.06
HOMO-LUMO gap (Hartree): 0.1646
Electronic spatial extent r2 (Bohr^2): 1165.1141
Zero-point vibrational energy (Hartree): 0.111824
Internal energy at 0 K (Hartree): -453.957564
Internal energy at 298.15 K (Hartree): -453.948849
Enthalpy at 298.15 K (Hartree): -453.947905
Free energy at 298.15 K (Hartree): -453.991307
Heat capacity at 298.15 K (cal/mol K): 30.963
Atomization energy at 0 K (kcal/mol): -1521.826041674
Atomization energy at 298.15 K (kcal/mol): -1529.688729444
Atomization enthalpy at 298.15 K (kcal/mol): -1537.985653442
Atomization free energy at 298.15 K (kcal/mol): -1419.614865718