Molecule SMILES: OC12CC3CC1C3C2=O
Rotational constants A, B, C (GHz): 2.75399, 1.84246, 1.48327
Dipole moment mu (Debye): 2.4158
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 922.1157
Zero-point vibrational energy (Hartree): 0.137445
Internal energy at 0 K (Hartree): -421.808351
Internal energy at 298.15 K (Hartree): -421.801369
Enthalpy at 298.15 K (Hartree): -421.800425
Free energy at 298.15 K (Hartree): -421.839446
Heat capacity at 298.15 K (cal/mol K): 28.432
Atomization energy at 0 K (kcal/mol): -1725.4018839451
Atomization energy at 298.15 K (kcal/mol): -1736.1304053181
Atomization enthalpy at 298.15 K (kcal/mol): -1745.613321326
Atomization free energy at 298.15 K (kcal/mol): -1608.774316223