Molecule SMILES: CC#CC1(C)OC1CO
Rotational constants A, B, C (GHz): 2.14044, 1.02034, 0.7549
Dipole moment mu (Debye): 2.5428
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1554.7546
Zero-point vibrational energy (Hartree): 0.155524
Internal energy at 0 K (Hartree): -422.982784
Internal energy at 298.15 K (Hartree): -422.972078
Enthalpy at 298.15 K (Hartree): -422.971133
Free energy at 298.15 K (Hartree): -423.020242
Heat capacity at 298.15 K (cal/mol K): 37.067
Atomization energy at 0 K (kcal/mol): -1834.5175414281
Atomization energy at 298.15 K (kcal/mol): -1844.6863247731
Atomization enthalpy at 298.15 K (kcal/mol): -1855.3546052821
Atomization free energy at 298.15 K (kcal/mol): -1708.5118517011