Molecule SMILES: c1cn(c(n1)N)C=O
Rotational constants A, B, C (GHz): 3.60636, 2.03876, 1.30664
Dipole moment mu (Debye): 2.3354
Isotropic polarizability alpha (Bohr^3): 62.45
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 856.1863
Zero-point vibrational energy (Hartree): 0.097646
Internal energy at 0 K (Hartree): -394.835329
Internal energy at 298.15 K (Hartree): -394.828505
Enthalpy at 298.15 K (Hartree): -394.827561
Free energy at 298.15 K (Hartree): -394.866331
Heat capacity at 298.15 K (cal/mol K): 25.111
Atomization energy at 0 K (kcal/mol): -1337.042211426
Atomization energy at 298.15 K (kcal/mol): -1344.313785718
Atomization enthalpy at 298.15 K (kcal/mol): -1351.425345215
Atomization free energy at 298.15 K (kcal/mol): -1248.871549345