Molecule SMILES: CC1CC(O)C1(O)C#C
Rotational constants A, B, C (GHz): 1.85278, 1.64039, 1.14931
Dipole moment mu (Debye): 1.3979
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1163.0771
Zero-point vibrational energy (Hartree): 0.156192
Internal energy at 0 K (Hartree): -422.981831
Internal energy at 298.15 K (Hartree): -422.971961
Enthalpy at 298.15 K (Hartree): -422.971017
Free energy at 298.15 K (Hartree): -423.016139
Heat capacity at 298.15 K (cal/mol K): 37.115
Atomization energy at 0 K (kcal/mol): -1833.9195253511
Atomization energy at 298.15 K (kcal/mol): -1844.6129062201
Atomization enthalpy at 298.15 K (kcal/mol): -1855.2818142381
Atomization free energy at 298.15 K (kcal/mol): -1705.937182274