Molecule SMILES: CCC(=N)NC(=O)C#C
Rotational constants A, B, C (GHz): 4.18168, 0.81485, 0.68772
Dipole moment mu (Debye): 4.9181
Isotropic polarizability alpha (Bohr^3): 79.91
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.054
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1596.9257
Zero-point vibrational energy (Hartree): 0.134087
Internal energy at 0 K (Hartree): -418.012996
Internal energy at 298.15 K (Hartree): -418.003157
Enthalpy at 298.15 K (Hartree): -418.002213
Free energy at 298.15 K (Hartree): -418.048602
Heat capacity at 298.15 K (cal/mol K): 34.674
Atomization energy at 0 K (kcal/mol): -1692.943353411
Atomization energy at 298.15 K (kcal/mol): -1701.878454062
Atomization enthalpy at 298.15 K (kcal/mol): -1711.36137007
Atomization free energy at 298.15 K (kcal/mol): -1578.7862886221