Molecule SMILES: C#CCOCC#C
Rotational constants A, B, C (GHz): 11.62817, 1.05724, 0.98101
Dipole moment mu (Debye): 1.3985
Isotropic polarizability alpha (Bohr^3): 63.07
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1107.8038
Zero-point vibrational energy (Hartree): 0.097853
Internal energy at 0 K (Hartree): -307.223588
Internal energy at 298.15 K (Hartree): -307.215582
Enthalpy at 298.15 K (Hartree): -307.214638
Free energy at 298.15 K (Hartree): -307.256147
Heat capacity at 298.15 K (cal/mol K): 27.448
Atomization energy at 0 K (kcal/mol): -1303.172413151
Atomization energy at 298.15 K (kcal/mol): -1309.703526823
Atomization enthalpy at 298.15 K (kcal/mol): -1316.815713829
Atomization free energy at 298.15 K (kcal/mol): -1219.344740859