Molecule SMILES: CNc1nc(co1)C=O
Rotational constants A, B, C (GHz): 6.71199, 0.87405, 0.78001
Dipole moment mu (Debye): 4.9691
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.1681
Electronic spatial extent r2 (Bohr^2): 1396.0626
Zero-point vibrational energy (Hartree): 0.112809
Internal energy at 0 K (Hartree): -453.986028
Internal energy at 298.15 K (Hartree): -453.977563
Enthalpy at 298.15 K (Hartree): -453.976619
Free energy at 298.15 K (Hartree): -454.01967
Heat capacity at 298.15 K (cal/mol K): 29.562
Atomization energy at 0 K (kcal/mol): -1539.68745785
Atomization energy at 298.15 K (kcal/mol): -1547.70702287
Atomization enthalpy at 298.15 K (kcal/mol): -1556.003946868
Atomization free energy at 298.15 K (kcal/mol): -1437.412903485