Molecule SMILES: CC(O)COCC#C
Rotational constants A, B, C (GHz): 5.98698, 0.80225, 0.73685
Dipole moment mu (Debye): 1.658
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1504.7286
Zero-point vibrational energy (Hartree): 0.14985
Internal energy at 0 K (Hartree): -384.888575
Internal energy at 298.15 K (Hartree): -384.87874
Enthalpy at 298.15 K (Hartree): -384.877796
Free energy at 298.15 K (Hartree): -384.923821
Heat capacity at 298.15 K (cal/mol K): 34.362
Atomization energy at 0 K (kcal/mol): -1679.248596995
Atomization energy at 298.15 K (kcal/mol): -1689.074760426
Atomization enthalpy at 298.15 K (kcal/mol): -1699.151299948
Atomization free energy at 298.15 K (kcal/mol): -1560.981975765