Molecule SMILES: CC#CC1(COC1)CO
Rotational constants A, B, C (GHz): 2.26654, 1.09124, 0.84916
Dipole moment mu (Debye): 3.0098
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1427.8138
Zero-point vibrational energy (Hartree): 0.157293
Internal energy at 0 K (Hartree): -422.973874
Internal energy at 298.15 K (Hartree): -422.963769
Enthalpy at 298.15 K (Hartree): -422.962825
Free energy at 298.15 K (Hartree): -423.010545
Heat capacity at 298.15 K (cal/mol K): 35.079
Atomization energy at 0 K (kcal/mol): -1828.9264362381
Atomization energy at 298.15 K (kcal/mol): -1839.4723524921
Atomization enthalpy at 298.15 K (kcal/mol): -1850.1412605101
Atomization free energy at 298.15 K (kcal/mol): -1702.426896928