Molecule SMILES: C#CC1OC1CC1CC1
Rotational constants A, B, C (GHz): 3.29461, 0.91141, 0.82409
Dipole moment mu (Debye): 1.6449
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1452.863
Zero-point vibrational energy (Hartree): 0.157249
Internal energy at 0 K (Hartree): -385.817882
Internal energy at 298.15 K (Hartree): -385.808729
Enthalpy at 298.15 K (Hartree): -385.807785
Free energy at 298.15 K (Hartree): -385.852766
Heat capacity at 298.15 K (cal/mol K): 33.938
Atomization energy at 0 K (kcal/mol): -1867.715905073
Atomization energy at 298.15 K (kcal/mol): -1878.8598374041
Atomization enthalpy at 298.15 K (kcal/mol): -1889.528745422
Atomization free energy at 298.15 K (kcal/mol): -1740.351030852