Molecule SMILES: CC#CCOCC1CO1
Rotational constants A, B, C (GHz): 6.18638, 0.50578, 0.48217
Dipole moment mu (Debye): 2.2108
Isotropic polarizability alpha (Bohr^3): 83.02
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 2268.0478
Zero-point vibrational energy (Hartree): 0.155747
Internal energy at 0 K (Hartree): -422.959279
Internal energy at 298.15 K (Hartree): -422.948739
Enthalpy at 298.15 K (Hartree): -422.947795
Free energy at 298.15 K (Hartree): -422.997878
Heat capacity at 298.15 K (cal/mol K): 34.989
Atomization energy at 0 K (kcal/mol): -1819.7679423831
Atomization energy at 298.15 K (kcal/mol): -1830.040892222
Atomization enthalpy at 298.15 K (kcal/mol): -1840.70980024
Atomization free energy at 298.15 K (kcal/mol): -1694.478240425