Molecule SMILES: CC1(OCC11CO1)C#C
Rotational constants A, B, C (GHz): 2.24019, 1.54273, 1.3661
Dipole moment mu (Debye): 1.8403
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1051.6302
Zero-point vibrational energy (Hartree): 0.13252
Internal energy at 0 K (Hartree): -421.745155
Internal energy at 298.15 K (Hartree): -421.736277
Enthalpy at 298.15 K (Hartree): -421.735333
Free energy at 298.15 K (Hartree): -421.778638
Heat capacity at 298.15 K (cal/mol K): 33.151
Atomization energy at 0 K (kcal/mol): -1685.7458251811
Atomization energy at 298.15 K (kcal/mol): -1695.28458949
Atomization enthalpy at 298.15 K (kcal/mol): -1704.7675054981
Atomization free energy at 298.15 K (kcal/mol): -1570.6167489511