Molecule SMILES: CC#CCCC1COC1
Rotational constants A, B, C (GHz): 6.02643, 0.51917, 0.50798
Dipole moment mu (Debye): 1.9243
Isotropic polarizability alpha (Bohr^3): 88.01
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 2200.3628
Zero-point vibrational energy (Hartree): 0.18092
Internal energy at 0 K (Hartree): -387.047052
Internal energy at 298.15 K (Hartree): -387.036542
Enthalpy at 298.15 K (Hartree): -387.035598
Free energy at 298.15 K (Hartree): -387.085851
Heat capacity at 298.15 K (cal/mol K): 35.506
Atomization energy at 0 K (kcal/mol): -2011.1795226891
Atomization energy at 298.15 K (kcal/mol): -2023.2490307951
Atomization enthalpy at 298.15 K (kcal/mol): -2035.103930823
Atomization free energy at 298.15 K (kcal/mol): -1872.9003844311