Molecule SMILES: O=C1C=CC(=O)C1C#C
Rotational constants A, B, C (GHz): 2.04703, 1.95121, 1.07067
Dipole moment mu (Debye): 2.1123
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.1036
HOMO-LUMO gap (Hartree): 0.1468
Electronic spatial extent r2 (Bohr^2): 1047.5468
Zero-point vibrational energy (Hartree): 0.087776
Internal energy at 0 K (Hartree): -419.434093
Internal energy at 298.15 K (Hartree): -419.426283
Enthalpy at 298.15 K (Hartree): -419.425339
Free energy at 298.15 K (Hartree): -419.467158
Heat capacity at 298.15 K (cal/mol K): 28.5
Atomization energy at 0 K (kcal/mol): -1491.2368604511
Atomization energy at 298.15 K (kcal/mol): -1497.891593396
Atomization enthalpy at 298.15 K (kcal/mol): -1505.002525384
Atomization free energy at 298.15 K (kcal/mol): -1402.587409003