Molecule SMILES: COCC(CC#C)C=O
Rotational constants A, B, C (GHz): 3.21352, 0.83147, 0.69345
Dipole moment mu (Debye): 3.782
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1622.5076
Zero-point vibrational energy (Hartree): 0.154613
Internal energy at 0 K (Hartree): -422.985112
Internal energy at 298.15 K (Hartree): -422.974376
Enthalpy at 298.15 K (Hartree): -422.973432
Free energy at 298.15 K (Hartree): -423.022096
Heat capacity at 298.15 K (cal/mol K): 36.652
Atomization energy at 0 K (kcal/mol): -1835.9783823801
Atomization energy at 298.15 K (kcal/mol): -1846.1283404551
Atomization enthalpy at 298.15 K (kcal/mol): -1856.797248473
Atomization free energy at 298.15 K (kcal/mol): -1709.675253387