Molecule SMILES: C#CC#CC1OCCO1
Rotational constants A, B, C (GHz): 4.39486, 0.78433, 0.77639
Dipole moment mu (Debye): 1.5651
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1483.4108
Zero-point vibrational energy (Hartree): 0.111638
Internal energy at 0 K (Hartree): -420.55994
Internal energy at 298.15 K (Hartree): -420.55134
Enthalpy at 298.15 K (Hartree): -420.550396
Free energy at 298.15 K (Hartree): -420.595014
Heat capacity at 298.15 K (cal/mol K): 30.174
Atomization energy at 0 K (kcal/mol): -1569.8643656601
Atomization energy at 298.15 K (kcal/mol): -1577.800471983
Atomization enthalpy at 298.15 K (kcal/mol): -1586.097395981
Atomization free energy at 298.15 K (kcal/mol): -1469.104618021