Molecule SMILES: CC(C#C)C(=O)NC=O
Rotational constants A, B, C (GHz): 2.73432, 1.11163, 0.81864
Dipole moment mu (Debye): 5.2231
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1348.3815
Zero-point vibrational energy (Hartree): 0.121368
Internal energy at 0 K (Hartree): -437.903016
Internal energy at 298.15 K (Hartree): -437.893314
Enthalpy at 298.15 K (Hartree): -437.89237
Free energy at 298.15 K (Hartree): -437.938986
Heat capacity at 298.15 K (cal/mol K): 33.83
Atomization energy at 0 K (kcal/mol): -1636.2008520861
Atomization energy at 298.15 K (kcal/mol): -1644.333368726
Atomization enthalpy at 298.15 K (kcal/mol): -1653.2232887291
Atomization free energy at 298.15 K (kcal/mol): -1529.0097647061