Molecule SMILES: O=CCC#CCC1CO1
Rotational constants A, B, C (GHz): 5.43509, 0.52084, 0.50074
Dipole moment mu (Debye): 3.5553
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 2127.1676
Zero-point vibrational energy (Hartree): 0.132681
Internal energy at 0 K (Hartree): -421.78007
Internal energy at 298.15 K (Hartree): -421.77027
Enthalpy at 298.15 K (Hartree): -421.769326
Free energy at 298.15 K (Hartree): -421.818373
Heat capacity at 298.15 K (cal/mol K): 32.816
Atomization energy at 0 K (kcal/mol): -1707.6553019161
Atomization energy at 298.15 K (kcal/mol): -1716.615502927
Atomization enthalpy at 298.15 K (kcal/mol): -1726.098418935
Atomization free energy at 298.15 K (kcal/mol): -1595.550819066