Molecule SMILES: OC12CC1CC2CC=O
Rotational constants A, B, C (GHz): 3.38963, 0.96398, 0.86807
Dipole moment mu (Debye): 2.5067
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1358.8445
Zero-point vibrational energy (Hartree): 0.157288
Internal energy at 0 K (Hartree): -423.000164
Internal energy at 298.15 K (Hartree): -422.991088
Enthalpy at 298.15 K (Hartree): -422.990144
Free energy at 298.15 K (Hartree): -423.03488
Heat capacity at 298.15 K (cal/mol K): 33.409
Atomization energy at 0 K (kcal/mol): -1845.4236478481
Atomization energy at 298.15 K (kcal/mol): -1856.615270863
Atomization enthalpy at 298.15 K (kcal/mol): -1867.284178881
Atomization free energy at 298.15 K (kcal/mol): -1717.697328443