Molecule SMILES: OC1(C=O)C2C3CC3C12
Rotational constants A, B, C (GHz): 4.25664, 1.24304, 1.1158
Dipole moment mu (Debye): 2.6342
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1090.673
Zero-point vibrational energy (Hartree): 0.134882
Internal energy at 0 K (Hartree): -421.754888
Internal energy at 298.15 K (Hartree): -421.747298
Enthalpy at 298.15 K (Hartree): -421.746353
Free energy at 298.15 K (Hartree): -421.786747
Heat capacity at 298.15 K (cal/mol K): 30.307
Atomization energy at 0 K (kcal/mol): -1691.8533702781
Atomization energy at 298.15 K (kcal/mol): -1702.200366179
Atomization enthalpy at 298.15 K (kcal/mol): -1711.682654678
Atomization free energy at 298.15 K (kcal/mol): -1575.705219432