Molecule SMILES: CC(O)CNC(=O)C#C
Rotational constants A, B, C (GHz): 3.65209, 0.76223, 0.65081
Dipole moment mu (Debye): 3.5046
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1686.0122
Zero-point vibrational energy (Hartree): 0.144804
Internal energy at 0 K (Hartree): -439.079709
Internal energy at 298.15 K (Hartree): -439.069403
Enthalpy at 298.15 K (Hartree): -439.068459
Free energy at 298.15 K (Hartree): -439.116073
Heat capacity at 298.15 K (cal/mol K): 36.636
Atomization energy at 0 K (kcal/mol): -1746.734679909
Atomization energy at 298.15 K (kcal/mol): -1756.2652866011
Atomization enthalpy at 298.15 K (kcal/mol): -1766.3411986141
Atomization free energy at 298.15 K (kcal/mol): -1626.419869303