Molecule SMILES: CN(C=O)c1cnon1
Rotational constants A, B, C (GHz): 4.38265, 1.08873, 0.87695
Dipole moment mu (Debye): 3.2276
Isotropic polarizability alpha (Bohr^3): 66.23
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.06
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1213.4565
Zero-point vibrational energy (Hartree): 0.100771
Internal energy at 0 K (Hartree): -469.980394
Internal energy at 298.15 K (Hartree): -469.97244
Enthalpy at 298.15 K (Hartree): -469.971495
Free energy at 298.15 K (Hartree): -470.014102
Heat capacity at 298.15 K (cal/mol K): 27.701
Atomization energy at 0 K (kcal/mol): -1387.5479008
Atomization energy at 298.15 K (kcal/mol): -1394.998942666
Atomization enthalpy at 298.15 K (kcal/mol): -1402.70224315
Atomization free energy at 298.15 K (kcal/mol): -1291.692135996