Molecule SMILES: CC#CCCOCCO
Rotational constants A, B, C (GHz): 7.12212, 0.44, 0.42857
Dipole moment mu (Debye): 2.3486
Isotropic polarizability alpha (Bohr^3): 85.69
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 2549.6934
Zero-point vibrational energy (Hartree): 0.1796
Internal energy at 0 K (Hartree): -424.192029
Internal energy at 298.15 K (Hartree): -424.180593
Enthalpy at 298.15 K (Hartree): -424.179649
Free energy at 298.15 K (Hartree): -424.231901
Heat capacity at 298.15 K (cal/mol K): 38.169
Atomization energy at 0 K (kcal/mol): -1965.4780422191
Atomization energy at 298.15 K (kcal/mol): -1976.9658494821
Atomization enthalpy at 298.15 K (kcal/mol): -1988.82074951
Atomization free energy at 298.15 K (kcal/mol): -1827.6161974461