Molecule SMILES: CC(C)C#CC1COC1
Rotational constants A, B, C (GHz): 4.33336, 0.61963, 0.59137
Dipole moment mu (Debye): 1.9154
Isotropic polarizability alpha (Bohr^3): 89.15
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0432
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 1966.3842
Zero-point vibrational energy (Hartree): 0.181099
Internal energy at 0 K (Hartree): -387.047524
Internal energy at 298.15 K (Hartree): -387.03727
Enthalpy at 298.15 K (Hartree): -387.036325
Free energy at 298.15 K (Hartree): -387.085274
Heat capacity at 298.15 K (cal/mol K): 35.966
Atomization energy at 0 K (kcal/mol): -2011.4757069371
Atomization energy at 298.15 K (kcal/mol): -2023.7058573471
Atomization enthalpy at 298.15 K (kcal/mol): -2035.560129866
Atomization free energy at 298.15 K (kcal/mol): -1872.5383117381