Molecule SMILES: CCOC(=O)C#CC#N
Rotational constants A, B, C (GHz): 4.80843, 0.61213, 0.54672
Dipole moment mu (Debye): 4.7134
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2994
LUMO energy (Hartree): -0.0939
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1904.7361
Zero-point vibrational energy (Hartree): 0.099073
Internal energy at 0 K (Hartree): -436.698167
Internal energy at 298.15 K (Hartree): -436.688813
Enthalpy at 298.15 K (Hartree): -436.687869
Free energy at 298.15 K (Hartree): -436.733795
Heat capacity at 298.15 K (cal/mol K): 31.257
Atomization energy at 0 K (kcal/mol): -1507.9988808591
Atomization energy at 298.15 K (kcal/mol): -1514.572665143
Atomization enthalpy at 298.15 K (kcal/mol): -1522.276593136
Atomization free energy at 298.15 K (kcal/mol): -1413.964147173