Molecule SMILES: C#CC#CC1OCC=C1
Rotational constants A, B, C (GHz): 5.34033, 0.73176, 0.70422
Dipole moment mu (Debye): 1.9136
Isotropic polarizability alpha (Bohr^3): 89.73
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1579.4384
Zero-point vibrational energy (Hartree): 0.111264
Internal energy at 0 K (Hartree): -383.428558
Internal energy at 298.15 K (Hartree): -383.420174
Enthalpy at 298.15 K (Hartree): -383.41923
Free energy at 298.15 K (Hartree): -383.462441
Heat capacity at 298.15 K (cal/mol K): 30.524
Atomization energy at 0 K (kcal/mol): -1624.0968309851
Atomization energy at 298.15 K (kcal/mol): -1632.169106761
Atomization enthalpy at 298.15 K (kcal/mol): -1640.466030759
Atomization free energy at 298.15 K (kcal/mol): -1522.8457437991