Molecule SMILES: CC#CC(NC=O)C#C
Rotational constants A, B, C (GHz): 1.9545, 1.01066, 0.71853
Dipole moment mu (Debye): 3.7759
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1571.9091
Zero-point vibrational energy (Hartree): 0.120782
Internal energy at 0 K (Hartree): -400.705533
Internal energy at 298.15 K (Hartree): -400.695067
Enthalpy at 298.15 K (Hartree): -400.694123
Free energy at 298.15 K (Hartree): -400.743669
Heat capacity at 298.15 K (cal/mol K): 35.095
Atomization energy at 0 K (kcal/mol): -1648.954345002
Atomization energy at 298.15 K (kcal/mol): -1656.6080722751
Atomization enthalpy at 298.15 K (kcal/mol): -1665.497992278
Atomization free energy at 298.15 K (kcal/mol): -1543.378465788