Molecule SMILES: N=COCCC#CC#C
Rotational constants A, B, C (GHz): 12.28429, 0.43627, 0.42353
Dipole moment mu (Debye): 2.6829
Isotropic polarizability alpha (Bohr^3): 90.88
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 2404.076
Zero-point vibrational energy (Hartree): 0.121508
Internal energy at 0 K (Hartree): -400.689152
Internal energy at 298.15 K (Hartree): -400.679105
Enthalpy at 298.15 K (Hartree): -400.678161
Free energy at 298.15 K (Hartree): -400.726116
Heat capacity at 298.15 K (cal/mol K): 33.932
Atomization energy at 0 K (kcal/mol): -1638.675120073
Atomization energy at 298.15 K (kcal/mol): -1646.591773617
Atomization enthalpy at 298.15 K (kcal/mol): -1655.48169362
Atomization free energy at 298.15 K (kcal/mol): -1532.363800311