Molecule SMILES: CCNC(=O)CC#C
Rotational constants A, B, C (GHz): 3.01051, 1.29611, 0.96523
Dipole moment mu (Debye): 3.153
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1211.6206
Zero-point vibrational energy (Hartree): 0.140075
Internal energy at 0 K (Hartree): -363.869336
Internal energy at 298.15 K (Hartree): -363.859972
Enthalpy at 298.15 K (Hartree): -363.859027
Free energy at 298.15 K (Hartree): -363.904995
Heat capacity at 298.15 K (cal/mol K): 32.672
Atomization energy at 0 K (kcal/mol): -1655.247632763
Atomization energy at 298.15 K (kcal/mol): -1664.4808001891
Atomization enthalpy at 298.15 K (kcal/mol): -1673.963716197
Atomization free energy at 298.15 K (kcal/mol): -1543.873570389