Molecule SMILES: CCCNC(=O)C#C
Rotational constants A, B, C (GHz): 5.98075, 0.87811, 0.82146
Dipole moment mu (Debye): 3.6301
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1408.5017
Zero-point vibrational energy (Hartree): 0.14017
Internal energy at 0 K (Hartree): -363.862524
Internal energy at 298.15 K (Hartree): -363.853073
Enthalpy at 298.15 K (Hartree): -363.852129
Free energy at 298.15 K (Hartree): -363.89838
Heat capacity at 298.15 K (cal/mol K): 32.669
Atomization energy at 0 K (kcal/mol): -1650.973041455
Atomization energy at 298.15 K (kcal/mol): -1660.151615598
Atomization enthalpy at 298.15 K (kcal/mol): -1669.635159115
Atomization free energy at 298.15 K (kcal/mol): -1539.722598354