Molecule SMILES: OC1CC2C(CC12)C=O
Rotational constants A, B, C (GHz): 4.45056, 0.93302, 0.87037
Dipole moment mu (Debye): 1.5484
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1336.1792
Zero-point vibrational energy (Hartree): 0.158579
Internal energy at 0 K (Hartree): -423.001858
Internal energy at 298.15 K (Hartree): -422.993279
Enthalpy at 298.15 K (Hartree): -422.992335
Free energy at 298.15 K (Hartree): -423.035965
Heat capacity at 298.15 K (cal/mol K): 32.038
Atomization energy at 0 K (kcal/mol): -1846.4866480941
Atomization energy at 298.15 K (kcal/mol): -1857.9901430821
Atomization enthalpy at 298.15 K (kcal/mol): -1868.6590511
Atomization free energy at 298.15 K (kcal/mol): -1718.378175708