Molecule SMILES: CC#CC1OCC1(C)O
Rotational constants A, B, C (GHz): 2.9299, 0.95261, 0.85142
Dipole moment mu (Debye): 2.6538
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1454.1787
Zero-point vibrational energy (Hartree): 0.15561
Internal energy at 0 K (Hartree): -422.982427
Internal energy at 298.15 K (Hartree): -422.971985
Enthalpy at 298.15 K (Hartree): -422.971041
Free energy at 298.15 K (Hartree): -423.019829
Heat capacity at 298.15 K (cal/mol K): 36.444
Atomization energy at 0 K (kcal/mol): -1834.293520715
Atomization energy at 298.15 K (kcal/mol): -1844.6279664361
Atomization enthalpy at 298.15 K (kcal/mol): -1855.2968744541
Atomization free energy at 298.15 K (kcal/mol): -1708.252690484