Molecule SMILES: CCC1COC(O1)C#C
Rotational constants A, B, C (GHz): 2.92328, 1.11184, 0.93368
Dipole moment mu (Debye): 1.5414
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 1321.3076
Zero-point vibrational energy (Hartree): 0.157869
Internal energy at 0 K (Hartree): -422.992019
Internal energy at 298.15 K (Hartree): -422.982708
Enthalpy at 298.15 K (Hartree): -422.981763
Free energy at 298.15 K (Hartree): -423.027316
Heat capacity at 298.15 K (cal/mol K): 33.673
Atomization energy at 0 K (kcal/mol): -1840.3125870431
Atomization energy at 298.15 K (kcal/mol): -1851.356745443
Atomization enthalpy at 298.15 K (kcal/mol): -1862.0250259521
Atomization free energy at 298.15 K (kcal/mol): -1712.950850367