Molecule SMILES: CCC12CC1C(=O)CO2
Rotational constants A, B, C (GHz): 3.81567, 1.12885, 1.0111
Dipole moment mu (Debye): 2.5371
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1229.7777
Zero-point vibrational energy (Hartree): 0.158356
Internal energy at 0 K (Hartree): -423.0402
Internal energy at 298.15 K (Hartree): -423.031588
Enthalpy at 298.15 K (Hartree): -423.030644
Free energy at 298.15 K (Hartree): -423.073638
Heat capacity at 298.15 K (cal/mol K): 32.496
Atomization energy at 0 K (kcal/mol): -1870.5465981721
Atomization energy at 298.15 K (kcal/mol): -1882.0293853631
Atomization enthalpy at 298.15 K (kcal/mol): -1892.698293381
Atomization free energy at 298.15 K (kcal/mol): -1742.0183222651