Molecule SMILES: CC(NC(=O)CO)C#C
Rotational constants A, B, C (GHz): 3.65406, 0.78405, 0.70758
Dipole moment mu (Debye): 3.9062
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1599.1202
Zero-point vibrational energy (Hartree): 0.144601
Internal energy at 0 K (Hartree): -439.080302
Internal energy at 298.15 K (Hartree): -439.069901
Enthalpy at 298.15 K (Hartree): -439.068957
Free energy at 298.15 K (Hartree): -439.117068
Heat capacity at 298.15 K (cal/mol K): 36.632
Atomization energy at 0 K (kcal/mol): -1747.1067927461
Atomization energy at 298.15 K (kcal/mol): -1756.577786083
Atomization enthalpy at 298.15 K (kcal/mol): -1766.653698096
Atomization free energy at 298.15 K (kcal/mol): -1627.044240758