Molecule SMILES: CC1(C=CC(=O)O1)C
Rotational constants A, B, C (GHz): 3.82342, 1.67463, 1.55834
Dipole moment mu (Debye): 4.7885
Isotropic polarizability alpha (Bohr^3): 66.96
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 886.1646
Zero-point vibrational energy (Hartree): 0.129872
Internal energy at 0 K (Hartree): -383.802685
Internal energy at 298.15 K (Hartree): -383.79517
Enthalpy at 298.15 K (Hartree): -383.794226
Free energy at 298.15 K (Hartree): -383.834106
Heat capacity at 298.15 K (cal/mol K): 28.59
Atomization energy at 0 K (kcal/mol): -1625.6944688991
Atomization energy at 298.15 K (kcal/mol): -1635.199347722
Atomization enthalpy at 298.15 K (kcal/mol): -1644.089895234
Atomization free energy at 298.15 K (kcal/mol): -1518.398587516