Molecule SMILES: CC(CC#C)OCCO
Rotational constants A, B, C (GHz): 2.17444, 0.93214, 0.73161
Dipole moment mu (Debye): 2.1059
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1609.2024
Zero-point vibrational energy (Hartree): 0.178894
Internal energy at 0 K (Hartree): -424.183375
Internal energy at 298.15 K (Hartree): -424.172429
Enthalpy at 298.15 K (Hartree): -424.171484
Free energy at 298.15 K (Hartree): -424.220889
Heat capacity at 298.15 K (cal/mol K): 38.919
Atomization energy at 0 K (kcal/mol): -1960.0475793331
Atomization energy at 298.15 K (kcal/mol): -1971.8428660061
Atomization enthalpy at 298.15 K (kcal/mol): -1983.6971385251
Atomization free energy at 298.15 K (kcal/mol): -1820.7060683381