Molecule SMILES: OC1C2CC1(CC#C)O2
Rotational constants A, B, C (GHz): 3.43319, 1.13215, 1.01854
Dipole moment mu (Debye): 2.1696
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 1195.5279
Zero-point vibrational energy (Hartree): 0.133331
Internal energy at 0 K (Hartree): -421.71815
Internal energy at 298.15 K (Hartree): -421.709535
Enthalpy at 298.15 K (Hartree): -421.708591
Free energy at 298.15 K (Hartree): -421.751623
Heat capacity at 298.15 K (cal/mol K): 32.707
Atomization energy at 0 K (kcal/mol): -1668.7999446361
Atomization energy at 298.15 K (kcal/mol): -1678.5037438121
Atomization enthalpy at 298.15 K (kcal/mol): -1687.98665982
Atomization free energy at 298.15 K (kcal/mol): -1553.6645933161