Molecule SMILES: COCC#CCC1CO1
Rotational constants A, B, C (GHz): 7.03549, 0.47447, 0.4657
Dipole moment mu (Debye): 0.7936
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 2364.7745
Zero-point vibrational energy (Hartree): 0.156346
Internal energy at 0 K (Hartree): -422.954502
Internal energy at 298.15 K (Hartree): -422.944194
Enthalpy at 298.15 K (Hartree): -422.94325
Free energy at 298.15 K (Hartree): -422.992664
Heat capacity at 298.15 K (cal/mol K): 34.703
Atomization energy at 0 K (kcal/mol): -1816.7703318901
Atomization energy at 298.15 K (kcal/mol): -1827.188863817
Atomization enthalpy at 298.15 K (kcal/mol): -1837.857771835
Atomization free energy at 298.15 K (kcal/mol): -1691.2064084991