Molecule SMILES: OC1CCC2(CC2)C1=O
Rotational constants A, B, C (GHz): 2.81255, 1.46007, 1.0802
Dipole moment mu (Debye): 2.9486
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1136.7516
Zero-point vibrational energy (Hartree): 0.159762
Internal energy at 0 K (Hartree): -423.050614
Internal energy at 298.15 K (Hartree): -423.042339
Enthalpy at 298.15 K (Hartree): -423.041394
Free energy at 298.15 K (Hartree): -423.083436
Heat capacity at 298.15 K (cal/mol K): 32.182
Atomization energy at 0 K (kcal/mol): -1877.0814768981
Atomization energy at 298.15 K (kcal/mol): -1888.7757346221
Atomization enthalpy at 298.15 K (kcal/mol): -1899.444015131
Atomization free energy at 298.15 K (kcal/mol): -1748.1666554471