Molecule SMILES: CC#CCC1CN=CO1
Rotational constants A, B, C (GHz): 5.0661, 0.74736, 0.68128
Dipole moment mu (Debye): 1.9254
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1654.5783
Zero-point vibrational energy (Hartree): 0.1473
Internal energy at 0 K (Hartree): -401.941894
Internal energy at 298.15 K (Hartree): -401.932516
Enthalpy at 298.15 K (Hartree): -401.931572
Free energy at 298.15 K (Hartree): -401.979301
Heat capacity at 298.15 K (cal/mol K): 32.018
Atomization energy at 0 K (kcal/mol): -1796.9303798371
Atomization energy at 298.15 K (kcal/mol): -1807.0439423901
Atomization enthalpy at 298.15 K (kcal/mol): -1817.119854403
Atomization free energy at 298.15 K (kcal/mol): -1677.5260847901