Molecule SMILES: CN(C)C(=O)C#N
Rotational constants A, B, C (GHz): 4.39622, 2.2446, 1.51429
Dipole moment mu (Debye): 5.0952
Isotropic polarizability alpha (Bohr^3): 57.54
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 769.1661
Zero-point vibrational energy (Hartree): 0.100841
Internal energy at 0 K (Hartree): -340.668108
Internal energy at 298.15 K (Hartree): -340.660282
Enthalpy at 298.15 K (Hartree): -340.659338
Free energy at 298.15 K (Hartree): -340.700238
Heat capacity at 298.15 K (cal/mol K): 25.995
Atomization energy at 0 K (kcal/mol): -1284.561751229
Atomization energy at 298.15 K (kcal/mol): -1291.204561503
Atomization enthalpy at 298.15 K (kcal/mol): -1298.316748509
Atomization free energy at 298.15 K (kcal/mol): -1199.848663738