Molecule SMILES: COCC(=O)C(C)C#C
Rotational constants A, B, C (GHz): 2.52797, 0.99238, 0.73858
Dipole moment mu (Debye): 3.0057
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1545.7942
Zero-point vibrational energy (Hartree): 0.154303
Internal energy at 0 K (Hartree): -422.992972
Internal energy at 298.15 K (Hartree): -422.982181
Enthalpy at 298.15 K (Hartree): -422.981237
Free energy at 298.15 K (Hartree): -423.030009
Heat capacity at 298.15 K (cal/mol K): 37.354
Atomization energy at 0 K (kcal/mol): -1840.9106031201
Atomization energy at 298.15 K (kcal/mol): -1851.0260482
Atomization enthalpy at 298.15 K (kcal/mol): -1861.694956218
Atomization free energy at 298.15 K (kcal/mol): -1714.640732104