Molecule SMILES: CCOC(C)C#CCO
Rotational constants A, B, C (GHz): 3.07937, 0.59306, 0.52327
Dipole moment mu (Debye): 1.0325
Isotropic polarizability alpha (Bohr^3): 86.59
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 2159.0382
Zero-point vibrational energy (Hartree): 0.178376
Internal energy at 0 K (Hartree): -424.180683
Internal energy at 298.15 K (Hartree): -424.169035
Enthalpy at 298.15 K (Hartree): -424.16809
Free energy at 298.15 K (Hartree): -424.219909
Heat capacity at 298.15 K (cal/mol K): 39.349
Atomization energy at 0 K (kcal/mol): -1958.3583251051
Atomization energy at 298.15 K (kcal/mol): -1969.71310046
Atomization enthalpy at 298.15 K (kcal/mol): -1981.567372979
Atomization free energy at 298.15 K (kcal/mol): -1820.091109518