Molecule SMILES: CC#CCC1(C)CC1O
Rotational constants A, B, C (GHz): 3.25599, 0.78461, 0.7272
Dipole moment mu (Debye): 1.4142
Isotropic polarizability alpha (Bohr^3): 87.74
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1667.795
Zero-point vibrational energy (Hartree): 0.179275
Internal energy at 0 K (Hartree): -387.054718
Internal energy at 298.15 K (Hartree): -387.043825
Enthalpy at 298.15 K (Hartree): -387.042881
Free energy at 298.15 K (Hartree): -387.091944
Heat capacity at 298.15 K (cal/mol K): 38.791
Atomization energy at 0 K (kcal/mol): -2015.990006683
Atomization energy at 298.15 K (kcal/mol): -2027.8191788421
Atomization enthalpy at 298.15 K (kcal/mol): -2039.67407887
Atomization free energy at 298.15 K (kcal/mol): -1876.7237967681