Molecule SMILES: C#CC#CC1CCOC1
Rotational constants A, B, C (GHz): 6.1136, 0.65698, 0.62158
Dipole moment mu (Debye): 0.885
Isotropic polarizability alpha (Bohr^3): 91.51
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1743.612
Zero-point vibrational energy (Hartree): 0.135937
Internal energy at 0 K (Hartree): -384.640114
Internal energy at 298.15 K (Hartree): -384.631346
Enthalpy at 298.15 K (Hartree): -384.630402
Free energy at 298.15 K (Hartree): -384.674761
Heat capacity at 298.15 K (cal/mol K): 31.807
Atomization energy at 0 K (kcal/mol): -1756.507505075
Atomization energy at 298.15 K (kcal/mol): -1766.1159228831
Atomization enthalpy at 298.15 K (kcal/mol): -1775.598838891
Atomization free energy at 298.15 K (kcal/mol): -1642.3648729931