Molecule SMILES: C(CO)C#CCOC=O
Rotational constants A, B, C (GHz): 3.99668, 0.49995, 0.46936
Dipole moment mu (Debye): 3.6982
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 2250.3938
Zero-point vibrational energy (Hartree): 0.132897
Internal energy at 0 K (Hartree): -458.943677
Internal energy at 298.15 K (Hartree): -458.933159
Enthalpy at 298.15 K (Hartree): -458.932215
Free energy at 298.15 K (Hartree): -458.982992
Heat capacity at 298.15 K (cal/mol K): 34.361
Atomization energy at 0 K (kcal/mol): -1673.6443141161
Atomization energy at 298.15 K (kcal/mol): -1682.1533361561
Atomization enthalpy at 298.15 K (kcal/mol): -1691.636252164
Atomization free energy at 298.15 K (kcal/mol): -1561.9188467021