Molecule SMILES: O=CC12CC1C(=O)CO2
Rotational constants A, B, C (GHz): 3.47518, 1.23844, 1.10966
Dipole moment mu (Debye): 2.6844
Isotropic polarizability alpha (Bohr^3): 67.78
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1086.2148
Zero-point vibrational energy (Hartree): 0.111082
Internal energy at 0 K (Hartree): -457.770562
Internal energy at 298.15 K (Hartree): -457.76281
Enthalpy at 298.15 K (Hartree): -457.761866
Free energy at 298.15 K (Hartree): -457.803309
Heat capacity at 298.15 K (cal/mol K): 28.561
Atomization energy at 0 K (kcal/mol): -1565.3557134951
Atomization energy at 298.15 K (kcal/mol): -1573.8233199411
Atomization enthalpy at 298.15 K (kcal/mol): -1582.1202439391
Atomization free energy at 298.15 K (kcal/mol): -1462.8797287411