Molecule SMILES: NCC(N)(CO)C#N
Rotational constants A, B, C (GHz): 2.70647, 1.63844, 1.30781
Dipole moment mu (Debye): 2.7578
Isotropic polarizability alpha (Bohr^3): 64.17
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 992.3687
Zero-point vibrational energy (Hartree): 0.142289
Internal energy at 0 K (Hartree): -397.171695
Internal energy at 298.15 K (Hartree): -397.162418
Enthalpy at 298.15 K (Hartree): -397.161473
Free energy at 298.15 K (Hartree): -397.205164
Heat capacity at 298.15 K (cal/mol K): 33.559
Atomization energy at 0 K (kcal/mol): -1547.429663892
Atomization energy at 298.15 K (kcal/mol): -1556.716169583
Atomization enthalpy at 298.15 K (kcal/mol): -1566.199085591
Atomization free energy at 298.15 K (kcal/mol): -1434.06514297