Molecule SMILES: CC12CC1C(O)CCC2
Rotational constants A, B, C (GHz): 2.51319, 1.48109, 1.15036
Dipole moment mu (Debye): 1.3787
Isotropic polarizability alpha (Bohr^3): 85.02
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1180.7644
Zero-point vibrational energy (Hartree): 0.207373
Internal energy at 0 K (Hartree): -388.299568
Internal energy at 298.15 K (Hartree): -388.290791
Enthalpy at 298.15 K (Hartree): -388.289847
Free energy at 298.15 K (Hartree): -388.332315
Heat capacity at 298.15 K (cal/mol K): 35.572
Atomization energy at 0 K (kcal/mol): -2169.2929654191
Atomization energy at 298.15 K (kcal/mol): -2184.2270521101
Atomization enthalpy at 298.15 K (kcal/mol): -2197.267944148
Atomization free energy at 298.15 K (kcal/mol): -2013.8451809211