Molecule SMILES: CCNC(C=O)C#N
Rotational constants A, B, C (GHz): 2.61956, 1.34362, 0.93662
Dipole moment mu (Debye): 3.3696
Isotropic polarizability alpha (Bohr^3): 67.2
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0577
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1213.9072
Zero-point vibrational energy (Hartree): 0.128496
Internal energy at 0 K (Hartree): -379.923832
Internal energy at 298.15 K (Hartree): -379.914606
Enthalpy at 298.15 K (Hartree): -379.913662
Free energy at 298.15 K (Hartree): -379.959277
Heat capacity at 298.15 K (cal/mol K): 30.827
Atomization energy at 0 K (kcal/mol): -1540.840191883
Atomization energy at 298.15 K (kcal/mol): -1549.270775298
Atomization enthalpy at 298.15 K (kcal/mol): -1558.16132281
Atomization free energy at 298.15 K (kcal/mol): -1435.70921655