Molecule SMILES: CN(CC#CC#C)C=O
Rotational constants A, B, C (GHz): 4.33448, 0.61683, 0.61468
Dipole moment mu (Debye): 3.2997
Isotropic polarizability alpha (Bohr^3): 88.9
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1807.6089
Zero-point vibrational energy (Hartree): 0.121732
Internal energy at 0 K (Hartree): -400.713063
Internal energy at 298.15 K (Hartree): -400.703246
Enthalpy at 298.15 K (Hartree): -400.702302
Free energy at 298.15 K (Hartree): -400.748868
Heat capacity at 298.15 K (cal/mol K): 34.094
Atomization energy at 0 K (kcal/mol): -1653.679487772
Atomization energy at 298.15 K (kcal/mol): -1661.740468386
Atomization enthalpy at 298.15 K (kcal/mol): -1670.630388389
Atomization free energy at 298.15 K (kcal/mol): -1546.6408850791