Molecule SMILES: CC(=N)NC(=O)CC#C
Rotational constants A, B, C (GHz): 5.21139, 0.76366, 0.67244
Dipole moment mu (Debye): 4.8741
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1621.7988
Zero-point vibrational energy (Hartree): 0.133328
Internal energy at 0 K (Hartree): -418.014374
Internal energy at 298.15 K (Hartree): -418.004321
Enthalpy at 298.15 K (Hartree): -418.003377
Free energy at 298.15 K (Hartree): -418.051794
Heat capacity at 298.15 K (cal/mol K): 35.135
Atomization energy at 0 K (kcal/mol): -1693.808060813
Atomization energy at 298.15 K (kcal/mol): -1702.608874538
Atomization enthalpy at 298.15 K (kcal/mol): -1712.091790546
Atomization free energy at 298.15 K (kcal/mol): -1580.78929735