Molecule SMILES: C1CC1(CO)C#CCO
Rotational constants A, B, C (GHz): 2.55877, 0.83748, 0.70633
Dipole moment mu (Debye): 2.3066
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1642.731
Zero-point vibrational energy (Hartree): 0.157352
Internal energy at 0 K (Hartree): -422.971555
Internal energy at 298.15 K (Hartree): -422.961292
Enthalpy at 298.15 K (Hartree): -422.960348
Free energy at 298.15 K (Hartree): -423.008347
Heat capacity at 298.15 K (cal/mol K): 36.315
Atomization energy at 0 K (kcal/mol): -1827.4712428671
Atomization energy at 298.15 K (kcal/mol): -1837.9180126991
Atomization enthalpy at 298.15 K (kcal/mol): -1848.586920717
Atomization free energy at 298.15 K (kcal/mol): -1701.047632146