Molecule SMILES: CCOC(C)C(=O)C#C
Rotational constants A, B, C (GHz): 2.11695, 1.18958, 0.79308
Dipole moment mu (Debye): 3.0138
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0592
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 1450.3153
Zero-point vibrational energy (Hartree): 0.15422
Internal energy at 0 K (Hartree): -422.998729
Internal energy at 298.15 K (Hartree): -422.987836
Enthalpy at 298.15 K (Hartree): -422.986892
Free energy at 298.15 K (Hartree): -423.037157
Heat capacity at 298.15 K (cal/mol K): 37.394
Atomization energy at 0 K (kcal/mol): -1844.5231724331
Atomization energy at 298.15 K (kcal/mol): -1854.5746115951
Atomization enthalpy at 298.15 K (kcal/mol): -1865.243519613
Atomization free energy at 298.15 K (kcal/mol): -1719.1261664361