Molecule SMILES: CC1(COC1CO)C#C
Rotational constants A, B, C (GHz): 2.66802, 1.07525, 1.02641
Dipole moment mu (Debye): 2.2152
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1278.3677
Zero-point vibrational energy (Hartree): 0.15687
Internal energy at 0 K (Hartree): -422.96652
Internal energy at 298.15 K (Hartree): -422.956805
Enthalpy at 298.15 K (Hartree): -422.955861
Free energy at 298.15 K (Hartree): -423.001332
Heat capacity at 298.15 K (cal/mol K): 35.742
Atomization energy at 0 K (kcal/mol): -1824.3117350521
Atomization energy at 298.15 K (kcal/mol): -1835.102379816
Atomization enthalpy at 298.15 K (kcal/mol): -1845.7712878341
Atomization free energy at 298.15 K (kcal/mol): -1696.645656511