Molecule SMILES: OC1C(OC11CC1)C#C
Rotational constants A, B, C (GHz): 3.10116, 1.19322, 0.97955
Dipole moment mu (Debye): 2.299
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1219.7007
Zero-point vibrational energy (Hartree): 0.133108
Internal energy at 0 K (Hartree): -421.74614
Internal energy at 298.15 K (Hartree): -421.737295
Enthalpy at 298.15 K (Hartree): -421.736351
Free energy at 298.15 K (Hartree): -421.779861
Heat capacity at 298.15 K (cal/mol K): 33.353
Atomization energy at 0 K (kcal/mol): -1686.3639215461
Atomization energy at 298.15 K (kcal/mol): -1695.923393652
Atomization enthalpy at 298.15 K (kcal/mol): -1705.40630966
Atomization free energy at 298.15 K (kcal/mol): -1571.384192458