Molecule SMILES: C#CC12OC1CC1CC21
Rotational constants A, B, C (GHz): 3.34153, 1.43079, 1.23516
Dipole moment mu (Debye): 1.9039
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1044.4668
Zero-point vibrational energy (Hartree): 0.135976
Internal energy at 0 K (Hartree): -384.632287
Internal energy at 298.15 K (Hartree): -384.624914
Enthalpy at 298.15 K (Hartree): -384.623969
Free energy at 298.15 K (Hartree): -384.66379
Heat capacity at 298.15 K (cal/mol K): 29.972
Atomization energy at 0 K (kcal/mol): -1751.5959921321
Atomization energy at 298.15 K (kcal/mol): -1762.079784995
Atomization enthalpy at 298.15 K (kcal/mol): -1771.562073494
Atomization free energy at 298.15 K (kcal/mol): -1635.480471754