Molecule SMILES: CCC#CC(C)OC=O
Rotational constants A, B, C (GHz): 2.16111, 0.80071, 0.61257
Dipole moment mu (Debye): 4.3942
Isotropic polarizability alpha (Bohr^3): 82.89
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1838.2986
Zero-point vibrational energy (Hartree): 0.155798
Internal energy at 0 K (Hartree): -423.029123
Internal energy at 298.15 K (Hartree): -423.018285
Enthalpy at 298.15 K (Hartree): -423.017341
Free energy at 298.15 K (Hartree): -423.067906
Heat capacity at 298.15 K (cal/mol K): 36.433
Atomization energy at 0 K (kcal/mol): -1863.5956809791
Atomization energy at 298.15 K (kcal/mol): -1873.6816331361
Atomization enthalpy at 298.15 K (kcal/mol): -1884.350541154
Atomization free energy at 298.15 K (kcal/mol): -1738.4214406771