Molecule SMILES: C1CC#CCCCOC1
Rotational constants A, B, C (GHz): 2.17216, 1.6462, 1.03376
Dipole moment mu (Debye): 0.409
Isotropic polarizability alpha (Bohr^3): 84.61
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1195.1583
Zero-point vibrational energy (Hartree): 0.184679
Internal energy at 0 K (Hartree): -387.053231
Internal energy at 298.15 K (Hartree): -387.044666
Enthalpy at 298.15 K (Hartree): -387.043721
Free energy at 298.15 K (Hartree): -387.086014
Heat capacity at 298.15 K (cal/mol K): 33.428
Atomization energy at 0 K (kcal/mol): -2015.0569008
Atomization energy at 298.15 K (kcal/mol): -2028.346913911
Atomization enthalpy at 298.15 K (kcal/mol): -2040.20118643
Atomization free energy at 298.15 K (kcal/mol): -1873.002668398