Molecule SMILES: CC1(C=CC(=O)CO1)C
Rotational constants A, B, C (GHz): 3.26424, 1.21927, 1.10814
Dipole moment mu (Debye): 3.5691
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0556
HOMO-LUMO gap (Hartree): 0.1773
Electronic spatial extent r2 (Bohr^2): 1172.8156
Zero-point vibrational energy (Hartree): 0.158065
Internal energy at 0 K (Hartree): -423.058345
Internal energy at 298.15 K (Hartree): -423.04958
Enthalpy at 298.15 K (Hartree): -423.048636
Free energy at 298.15 K (Hartree): -423.091479
Heat capacity at 298.15 K (cal/mol K): 33.668
Atomization energy at 0 K (kcal/mol): -1881.932748977
Atomization energy at 298.15 K (kcal/mol): -1893.319527291
Atomization enthalpy at 298.15 K (kcal/mol): -1903.988435309
Atomization free energy at 298.15 K (kcal/mol): -1753.213710334