Molecule SMILES: CN(CC#N)C=O
Rotational constants A, B, C (GHz): 5.91579, 1.51412, 1.39501
Dipole moment mu (Debye): 3.2465
Isotropic polarizability alpha (Bohr^3): 56.22
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 848.3537
Zero-point vibrational energy (Hartree): 0.101257
Internal energy at 0 K (Hartree): -340.665904
Internal energy at 298.15 K (Hartree): -340.658365
Enthalpy at 298.15 K (Hartree): -340.65742
Free energy at 298.15 K (Hartree): -340.698145
Heat capacity at 298.15 K (cal/mol K): 25.109
Atomization energy at 0 K (kcal/mol): -1283.178721393
Atomization energy at 298.15 K (kcal/mol): -1290.00162675
Atomization enthalpy at 298.15 K (kcal/mol): -1297.113186247
Atomization free energy at 298.15 K (kcal/mol): -1198.535287401