Molecule SMILES: CCNC(=O)CC#N
Rotational constants A, B, C (GHz): 3.04787, 1.30226, 0.97209
Dipole moment mu (Debye): 1.2866
Isotropic polarizability alpha (Bohr^3): 66.97
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1182.456
Zero-point vibrational energy (Hartree): 0.129751
Internal energy at 0 K (Hartree): -379.976036
Internal energy at 298.15 K (Hartree): -379.967016
Enthalpy at 298.15 K (Hartree): -379.966072
Free energy at 298.15 K (Hartree): -380.011578
Heat capacity at 298.15 K (cal/mol K): 30.658
Atomization energy at 0 K (kcal/mol): -1573.5986717191
Atomization energy at 298.15 K (kcal/mol): -1582.158521988
Atomization enthalpy at 298.15 K (kcal/mol): -1591.0490695
Atomization free energy at 298.15 K (kcal/mol): -1468.528564759