Molecule SMILES: N=COCCOCC#C
Rotational constants A, B, C (GHz): 2.44294, 0.86898, 0.67301
Dipole moment mu (Debye): 3.6532
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1632.1023
Zero-point vibrational energy (Hartree): 0.144432
Internal energy at 0 K (Hartree): -439.025882
Internal energy at 298.15 K (Hartree): -439.01569
Enthalpy at 298.15 K (Hartree): -439.014745
Free energy at 298.15 K (Hartree): -439.062881
Heat capacity at 298.15 K (cal/mol K): 34.839
Atomization energy at 0 K (kcal/mol): -1712.9577529661
Atomization energy at 298.15 K (kcal/mol): -1722.559895684
Atomization enthalpy at 298.15 K (kcal/mol): -1732.635180188
Atomization free energy at 298.15 K (kcal/mol): -1593.041410575