Molecule SMILES: COCCOCC#N
Rotational constants A, B, C (GHz): 2.34039, 1.94638, 1.18786
Dipole moment mu (Debye): 3.1599
Isotropic polarizability alpha (Bohr^3): 64.96
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1021.389
Zero-point vibrational energy (Hartree): 0.140473
Internal energy at 0 K (Hartree): -400.982207
Internal energy at 298.15 K (Hartree): -400.973123
Enthalpy at 298.15 K (Hartree): -400.972179
Free energy at 298.15 K (Hartree): -401.01656
Heat capacity at 298.15 K (cal/mol K): 30.885
Atomization energy at 0 K (kcal/mol): -1589.3993483391
Atomization energy at 298.15 K (kcal/mol): -1598.807590776
Atomization enthalpy at 298.15 K (kcal/mol): -1608.291134293
Atomization free energy at 298.15 K (kcal/mol): -1476.9497355391