Molecule SMILES: CC(C)C#CCNC=O
Rotational constants A, B, C (GHz): 4.72159, 0.52285, 0.4987
Dipole moment mu (Debye): 3.9687
Isotropic polarizability alpha (Bohr^3): 87.44
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 2233.9073
Zero-point vibrational energy (Hartree): 0.168843
Internal energy at 0 K (Hartree): -403.154572
Internal energy at 298.15 K (Hartree): -403.143618
Enthalpy at 298.15 K (Hartree): -403.142674
Free energy at 298.15 K (Hartree): -403.193855
Heat capacity at 298.15 K (cal/mol K): 37.371
Atomization energy at 0 K (kcal/mol): -1930.045119025
Atomization energy at 298.15 K (kcal/mol): -1940.9468328821
Atomization enthalpy at 298.15 K (kcal/mol): -1952.208736905
Atomization free energy at 298.15 K (kcal/mol): -1798.4470690901