Molecule SMILES: OC1C2CC2(O)C1C#C
Rotational constants A, B, C (GHz): 2.24435, 1.63426, 1.17739
Dipole moment mu (Debye): 1.211
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1072.2356
Zero-point vibrational energy (Hartree): 0.133516
Internal energy at 0 K (Hartree): -421.75277
Internal energy at 298.15 K (Hartree): -421.743828
Enthalpy at 298.15 K (Hartree): -421.742884
Free energy at 298.15 K (Hartree): -421.786222
Heat capacity at 298.15 K (cal/mol K): 33.958
Atomization energy at 0 K (kcal/mol): -1690.5243062161
Atomization energy at 298.15 K (kcal/mol): -1700.022909949
Atomization enthalpy at 298.15 K (kcal/mol): -1709.505825957
Atomization free energy at 298.15 K (kcal/mol): -1575.375777207