Molecule SMILES: COC(=O)CCC#C
Rotational constants A, B, C (GHz): 8.01361, 0.83026, 0.7629
Dipole moment mu (Debye): 1.7493
Isotropic polarizability alpha (Bohr^3): 67.69
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1434.3561
Zero-point vibrational energy (Hartree): 0.127409
Internal energy at 0 K (Hartree): -383.743667
Internal energy at 298.15 K (Hartree): -383.734285
Enthalpy at 298.15 K (Hartree): -383.733341
Free energy at 298.15 K (Hartree): -383.779721
Heat capacity at 298.15 K (cal/mol K): 31.504
Atomization energy at 0 K (kcal/mol): -1588.6601427371
Atomization energy at 298.15 K (kcal/mol): -1596.993462257
Atomization enthalpy at 298.15 K (kcal/mol): -1605.884009769
Atomization free energy at 298.15 K (kcal/mol): -1484.271510551