Molecule SMILES: CC1COC(CO1)C#C
Rotational constants A, B, C (GHz): 4.58112, 0.99142, 0.85632
Dipole moment mu (Debye): 0.5795
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1353.8992
Zero-point vibrational energy (Hartree): 0.158328
Internal energy at 0 K (Hartree): -422.989912
Internal energy at 298.15 K (Hartree): -422.981114
Enthalpy at 298.15 K (Hartree): -422.98017
Free energy at 298.15 K (Hartree): -423.02314
Heat capacity at 298.15 K (cal/mol K): 33.58
Atomization energy at 0 K (kcal/mol): -1838.9904255801
Atomization energy at 298.15 K (kcal/mol): -1850.356496097
Atomization enthalpy at 298.15 K (kcal/mol): -1861.025404115
Atomization free energy at 298.15 K (kcal/mol): -1710.330372783