Molecule SMILES: CCOCCC#CCO
Rotational constants A, B, C (GHz): 7.2599, 0.40268, 0.39307
Dipole moment mu (Debye): 1.615
Isotropic polarizability alpha (Bohr^3): 86.77
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 2767.8602
Zero-point vibrational energy (Hartree): 0.179127
Internal energy at 0 K (Hartree): -424.183441
Internal energy at 298.15 K (Hartree): -424.171866
Enthalpy at 298.15 K (Hartree): -424.170922
Free energy at 298.15 K (Hartree): -424.223234
Heat capacity at 298.15 K (cal/mol K): 38.493
Atomization energy at 0 K (kcal/mol): -1960.0889949271
Atomization energy at 298.15 K (kcal/mol): -1971.4895784391
Atomization enthalpy at 298.15 K (kcal/mol): -1983.344478467
Atomization free energy at 298.15 K (kcal/mol): -1822.177576943