Molecule SMILES: CC(C#C)N(C=O)C=O
Rotational constants A, B, C (GHz): 2.4677, 1.11576, 1.0037
Dipole moment mu (Debye): 5.7118
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1251.169
Zero-point vibrational energy (Hartree): 0.120625
Internal energy at 0 K (Hartree): -437.883121
Internal energy at 298.15 K (Hartree): -437.873407
Enthalpy at 298.15 K (Hartree): -437.872463
Free energy at 298.15 K (Hartree): -437.918255
Heat capacity at 298.15 K (cal/mol K): 33.842
Atomization energy at 0 K (kcal/mol): -1623.7165605311
Atomization energy at 298.15 K (kcal/mol): -1631.841547063
Atomization enthalpy at 298.15 K (kcal/mol): -1640.731467066
Atomization free energy at 298.15 K (kcal/mol): -1516.000875627