Molecule SMILES: CCC(C)(OC)C#CC
Rotational constants A, B, C (GHz): 2.17921, 0.99682, 0.87726
Dipole moment mu (Debye): 0.932
Isotropic polarizability alpha (Bohr^3): 91.22
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0528
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1542.7074
Zero-point vibrational energy (Hartree): 0.201135
Internal energy at 0 K (Hartree): -388.262509
Internal energy at 298.15 K (Hartree): -388.250499
Enthalpy at 298.15 K (Hartree): -388.249555
Free energy at 298.15 K (Hartree): -388.300809
Heat capacity at 298.15 K (cal/mol K): 41.894
Atomization energy at 0 K (kcal/mol): -2146.0381093881
Atomization energy at 298.15 K (kcal/mol): -2158.943459482
Atomization enthalpy at 298.15 K (kcal/mol): -2171.98435152
Atomization free energy at 298.15 K (kcal/mol): -1994.0748823671