Molecule SMILES: OC12CC1OC2CC#C
Rotational constants A, B, C (GHz): 3.72245, 1.01363, 0.91518
Dipole moment mu (Debye): 2.5523
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0511
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1287.7495
Zero-point vibrational energy (Hartree): 0.133155
Internal energy at 0 K (Hartree): -421.736751
Internal energy at 298.15 K (Hartree): -421.72798
Enthalpy at 298.15 K (Hartree): -421.727035
Free energy at 298.15 K (Hartree): -421.770355
Heat capacity at 298.15 K (cal/mol K): 33.17
Atomization energy at 0 K (kcal/mol): -1680.4722395451
Atomization energy at 298.15 K (kcal/mol): -1690.078147317
Atomization enthalpy at 298.15 K (kcal/mol): -1699.560435816
Atomization free energy at 298.15 K (kcal/mol): -1565.4190919041