Molecule SMILES: CC#CCOCCCO
Rotational constants A, B, C (GHz): 7.12353, 0.40722, 0.38989
Dipole moment mu (Debye): 2.0161
Isotropic polarizability alpha (Bohr^3): 86.43
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0418
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 2754.5158
Zero-point vibrational energy (Hartree): 0.178633
Internal energy at 0 K (Hartree): -424.182377
Internal energy at 298.15 K (Hartree): -424.170541
Enthalpy at 298.15 K (Hartree): -424.169597
Free energy at 298.15 K (Hartree): -424.222696
Heat capacity at 298.15 K (cal/mol K): 38.696
Atomization energy at 0 K (kcal/mol): -1959.421325351
Atomization energy at 298.15 K (kcal/mol): -1970.6581290141
Atomization enthalpy at 298.15 K (kcal/mol): -1982.5130290421
Atomization free energy at 298.15 K (kcal/mol): -1821.839977101