Molecule SMILES: OCC1CC2(CC12)C=O
Rotational constants A, B, C (GHz): 3.81648, 0.94463, 0.82664
Dipole moment mu (Debye): 4.389
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1387.9933
Zero-point vibrational energy (Hartree): 0.158254
Internal energy at 0 K (Hartree): -423.004156
Internal energy at 298.15 K (Hartree): -422.995207
Enthalpy at 298.15 K (Hartree): -422.994263
Free energy at 298.15 K (Hartree): -423.038167
Heat capacity at 298.15 K (cal/mol K): 33.038
Atomization energy at 0 K (kcal/mol): -1847.9286637761
Atomization energy at 298.15 K (kcal/mol): -1859.1999804341
Atomization enthalpy at 298.15 K (kcal/mol): -1869.868888452
Atomization free energy at 298.15 K (kcal/mol): -1719.759950526