Molecule SMILES: CCOCC#CCC#C
Rotational constants A, B, C (GHz): 5.79875, 0.45524, 0.45321
Dipole moment mu (Debye): 1.0316
Isotropic polarizability alpha (Bohr^3): 88.13
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 2454.709
Zero-point vibrational energy (Hartree): 0.155128
Internal energy at 0 K (Hartree): -385.813726
Internal energy at 298.15 K (Hartree): -385.802785
Enthalpy at 298.15 K (Hartree): -385.801841
Free energy at 298.15 K (Hartree): -385.852275
Heat capacity at 298.15 K (cal/mol K): 37.208
Atomization energy at 0 K (kcal/mol): -1865.107977669
Atomization energy at 298.15 K (kcal/mol): -1875.129923908
Atomization enthalpy at 298.15 K (kcal/mol): -1885.798831926
Atomization free energy at 298.15 K (kcal/mol): -1740.042923933