Molecule SMILES: C#CC12CCC(OC1)O2
Rotational constants A, B, C (GHz): 3.37586, 1.47328, 1.30671
Dipole moment mu (Debye): 1.6941
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1003.5598
Zero-point vibrational energy (Hartree): 0.13706
Internal energy at 0 K (Hartree): -421.799177
Internal energy at 298.15 K (Hartree): -421.791866
Enthalpy at 298.15 K (Hartree): -421.790922
Free energy at 298.15 K (Hartree): -421.830744
Heat capacity at 298.15 K (cal/mol K): 29.236
Atomization energy at 0 K (kcal/mol): -1719.6451163791
Atomization energy at 298.15 K (kcal/mol): -1730.1671872911
Atomization enthalpy at 298.15 K (kcal/mol): -1739.6501032991
Atomization free energy at 298.15 K (kcal/mol): -1603.3137329051