Molecule SMILES: C1CCC#CCOCC1
Rotational constants A, B, C (GHz): 2.23111, 1.60525, 1.03229
Dipole moment mu (Debye): 1.4082
Isotropic polarizability alpha (Bohr^3): 84.82
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1198.1598
Zero-point vibrational energy (Hartree): 0.184597
Internal energy at 0 K (Hartree): -387.054256
Internal energy at 298.15 K (Hartree): -387.045677
Enthalpy at 298.15 K (Hartree): -387.044733
Free energy at 298.15 K (Hartree): -387.087065
Heat capacity at 298.15 K (cal/mol K): 33.361
Atomization energy at 0 K (kcal/mol): -2015.7000975251
Atomization energy at 298.15 K (kcal/mol): -2028.98132551
Atomization enthalpy at 298.15 K (kcal/mol): -2040.836225538
Atomization free energy at 298.15 K (kcal/mol): -1873.662180357