Molecule SMILES: CC1(C)OC1C#CC#C
Rotational constants A, B, C (GHz): 4.98162, 0.69475, 0.65839
Dipole moment mu (Debye): 1.8835
Isotropic polarizability alpha (Bohr^3): 94.31
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1705.1762
Zero-point vibrational energy (Hartree): 0.131631
Internal energy at 0 K (Hartree): -384.626441
Internal energy at 298.15 K (Hartree): -384.616594
Enthalpy at 298.15 K (Hartree): -384.61565
Free energy at 298.15 K (Hartree): -384.661259
Heat capacity at 298.15 K (cal/mol K): 35.83
Atomization energy at 0 K (kcal/mol): -1747.927574518
Atomization energy at 298.15 K (kcal/mol): -1756.858910115
Atomization enthalpy at 298.15 K (kcal/mol): -1766.341826123
Atomization free energy at 298.15 K (kcal/mol): -1633.892246475