Molecule SMILES: CC(C)OCC#CC=O
Rotational constants A, B, C (GHz): 5.88312, 0.49412, 0.46987
Dipole moment mu (Debye): 4.1245
Isotropic polarizability alpha (Bohr^3): 85.89
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.0608
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 2290.7287
Zero-point vibrational energy (Hartree): 0.154787
Internal energy at 0 K (Hartree): -422.997156
Internal energy at 298.15 K (Hartree): -422.986262
Enthalpy at 298.15 K (Hartree): -422.985317
Free energy at 298.15 K (Hartree): -423.035109
Heat capacity at 298.15 K (cal/mol K): 36.611
Atomization energy at 0 K (kcal/mol): -1843.5361007761
Atomization energy at 298.15 K (kcal/mol): -1853.586912429
Atomization enthalpy at 298.15 K (kcal/mol): -1864.255192938
Atomization free energy at 298.15 K (kcal/mol): -1717.841028004