Molecule SMILES: CCNC(=O)C(N)C#C
Rotational constants A, B, C (GHz): 2.46104, 1.03245, 0.77246
Dipole moment mu (Debye): 3.5266
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1500.2508
Zero-point vibrational energy (Hartree): 0.157625
Internal energy at 0 K (Hartree): -419.200121
Internal energy at 298.15 K (Hartree): -419.189539
Enthalpy at 298.15 K (Hartree): -419.188595
Free energy at 298.15 K (Hartree): -419.237019
Heat capacity at 298.15 K (cal/mol K): 37.507
Atomization energy at 0 K (kcal/mol): -1810.0233551221
Atomization energy at 298.15 K (kcal/mol): -1820.269322074
Atomization enthalpy at 298.15 K (kcal/mol): -1830.938230092
Atomization free energy at 298.15 K (kcal/mol): -1683.306070189