Molecule SMILES: CN(C=O)c1conn1
Rotational constants A, B, C (GHz): 4.3425, 1.09361, 0.87848
Dipole moment mu (Debye): 3.7484
Isotropic polarizability alpha (Bohr^3): 67.01
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0538
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 1211.473
Zero-point vibrational energy (Hartree): 0.100494
Internal energy at 0 K (Hartree): -469.996292
Internal energy at 298.15 K (Hartree): -469.988332
Enthalpy at 298.15 K (Hartree): -469.987388
Free energy at 298.15 K (Hartree): -470.029721
Heat capacity at 298.15 K (cal/mol K): 27.945
Atomization energy at 0 K (kcal/mol): -1397.524038882
Atomization energy at 298.15 K (kcal/mol): -1404.971315694
Atomization enthalpy at 298.15 K (kcal/mol): -1412.675243687
Atomization free energy at 298.15 K (kcal/mol): -1301.493199067