Molecule SMILES: CC#CCCNC=O
Rotational constants A, B, C (GHz): 6.6707, 0.70177, 0.67119
Dipole moment mu (Debye): 3.5805
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1662.7952
Zero-point vibrational energy (Hartree): 0.140473
Internal energy at 0 K (Hartree): -363.868924
Internal energy at 298.15 K (Hartree): -363.859081
Enthalpy at 298.15 K (Hartree): -363.858136
Free energy at 298.15 K (Hartree): -363.907013
Heat capacity at 298.15 K (cal/mol K): 32.141
Atomization energy at 0 K (kcal/mol): -1654.989099055
Atomization energy at 298.15 K (kcal/mol): -1663.9216896701
Atomization enthalpy at 298.15 K (kcal/mol): -1673.404605678
Atomization free energy at 298.15 K (kcal/mol): -1545.1398835511