Molecule SMILES: CC1CC=C(C)C(=O)O1
Rotational constants A, B, C (GHz): 2.96041, 1.34022, 0.96215
Dipole moment mu (Debye): 4.4129
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1244.128
Zero-point vibrational energy (Hartree): 0.158952
Internal energy at 0 K (Hartree): -423.090853
Internal energy at 298.15 K (Hartree): -423.082014
Enthalpy at 298.15 K (Hartree): -423.081069
Free energy at 298.15 K (Hartree): -423.124222
Heat capacity at 298.15 K (cal/mol K): 33.128
Atomization energy at 0 K (kcal/mol): -1902.3318115491
Atomization energy at 298.15 K (kcal/mol): -1913.6721541971
Atomization enthalpy at 298.15 K (kcal/mol): -1924.3404347061
Atomization free energy at 298.15 K (kcal/mol): -1773.7602375211