Molecule SMILES: CC1CCC2(CO2)C1=O
Rotational constants A, B, C (GHz): 2.79921, 1.45561, 1.07653
Dipole moment mu (Debye): 3.3449
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1154.1252
Zero-point vibrational energy (Hartree): 0.158702
Internal energy at 0 K (Hartree): -423.042096
Internal energy at 298.15 K (Hartree): -423.033544
Enthalpy at 298.15 K (Hartree): -423.0326
Free energy at 298.15 K (Hartree): -423.075464
Heat capacity at 298.15 K (cal/mol K): 32.276
Atomization energy at 0 K (kcal/mol): -1871.7363552361
Atomization energy at 298.15 K (kcal/mol): -1883.2567929671
Atomization enthalpy at 298.15 K (kcal/mol): -1893.925700985
Atomization free energy at 298.15 K (kcal/mol): -1743.1641536991