Molecule SMILES: O=CC12CC1CO2
Rotational constants A, B, C (GHz): 5.43971, 2.3682, 1.93612
Dipole moment mu (Debye): 4.2932
Isotropic polarizability alpha (Bohr^3): 56.17
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 660.799
Zero-point vibrational energy (Hartree): 0.101102
Internal energy at 0 K (Hartree): -344.41385
Internal energy at 298.15 K (Hartree): -344.407777
Enthalpy at 298.15 K (Hartree): -344.406833
Free energy at 298.15 K (Hartree): -344.443793
Heat capacity at 298.15 K (cal/mol K): 22.266
Atomization energy at 0 K (kcal/mol): -1285.8876777461
Atomization energy at 298.15 K (kcal/mol): -1293.631138806
Atomization enthalpy at 298.15 K (kcal/mol): -1300.743325812
Atomization free energy at 298.15 K (kcal/mol): -1200.1624182381