Molecule SMILES: COC(C)CC#CC=O
Rotational constants A, B, C (GHz): 3.54532, 0.63459, 0.55585
Dipole moment mu (Debye): 4.7658
Isotropic polarizability alpha (Bohr^3): 84.42
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1958.7701
Zero-point vibrational energy (Hartree): 0.155028
Internal energy at 0 K (Hartree): -422.997948
Internal energy at 298.15 K (Hartree): -422.986942
Enthalpy at 298.15 K (Hartree): -422.985998
Free energy at 298.15 K (Hartree): -423.036555
Heat capacity at 298.15 K (cal/mol K): 36.579
Atomization energy at 0 K (kcal/mol): -1844.0330879041
Atomization energy at 298.15 K (kcal/mol): -1854.0136185491
Atomization enthalpy at 298.15 K (kcal/mol): -1864.682526567
Atomization free energy at 298.15 K (kcal/mol): -1718.7484060181