Molecule SMILES: CN(CC#CC#N)C=O
Rotational constants A, B, C (GHz): 4.29898, 0.61598, 0.61381
Dipole moment mu (Debye): 3.9405
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.0589
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1774.0467
Zero-point vibrational energy (Hartree): 0.111442
Internal energy at 0 K (Hartree): -416.811485
Internal energy at 298.15 K (Hartree): -416.802021
Enthalpy at 298.15 K (Hartree): -416.801076
Free energy at 298.15 K (Hartree): -416.847211
Heat capacity at 298.15 K (cal/mol K): 31.891
Atomization energy at 0 K (kcal/mol): -1566.836007226
Atomization energy at 298.15 K (kcal/mol): -1574.2293182641
Atomization enthalpy at 298.15 K (kcal/mol): -1582.525614753
Atomization free energy at 298.15 K (kcal/mol): -1466.1252052891