Molecule SMILES: C1CC=C(C1)C(=O)CO
Rotational constants A, B, C (GHz): 3.95514, 0.92757, 0.7679
Dipole moment mu (Debye): 4.169
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.195
Electronic spatial extent r2 (Bohr^2): 1467.7513
Zero-point vibrational energy (Hartree): 0.158628
Internal energy at 0 K (Hartree): -423.049928
Internal energy at 298.15 K (Hartree): -423.040749
Enthalpy at 298.15 K (Hartree): -423.039805
Free energy at 298.15 K (Hartree): -423.084611
Heat capacity at 298.15 K (cal/mol K): 33.103
Atomization energy at 0 K (kcal/mol): -1876.6510057241
Atomization energy at 298.15 K (kcal/mol): -1887.777995312
Atomization enthalpy at 298.15 K (kcal/mol): -1898.44690333
Atomization free energy at 298.15 K (kcal/mol): -1748.903978522