Molecule SMILES: CC1COC(OC1)C#C
Rotational constants A, B, C (GHz): 4.6305, 0.99527, 0.85891
Dipole moment mu (Debye): 2.0262
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1354.5201
Zero-point vibrational energy (Hartree): 0.158443
Internal energy at 0 K (Hartree): -422.990798
Internal energy at 298.15 K (Hartree): -422.98205
Enthalpy at 298.15 K (Hartree): -422.981106
Free energy at 298.15 K (Hartree): -423.023969
Heat capacity at 298.15 K (cal/mol K): 33.379
Atomization energy at 0 K (kcal/mol): -1839.546398554
Atomization energy at 298.15 K (kcal/mol): -1850.943844521
Atomization enthalpy at 298.15 K (kcal/mol): -1861.612752539
Atomization free energy at 298.15 K (kcal/mol): -1710.850577744