Molecule SMILES: C1CC12CC3(C2O)CC3
Rotational constants A, B, C (GHz): 3.03404, 1.29178, 1.08715
Dipole moment mu (Debye): 1.4331
Isotropic polarizability alpha (Bohr^3): 83.59
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.326
Electronic spatial extent r2 (Bohr^2): 1199.6928
Zero-point vibrational energy (Hartree): 0.182237
Internal energy at 0 K (Hartree): -387.049633
Internal energy at 298.15 K (Hartree): -387.040953
Enthalpy at 298.15 K (Hartree): -387.040009
Free energy at 298.15 K (Hartree): -387.082802
Heat capacity at 298.15 K (cal/mol K): 34.426
Atomization energy at 0 K (kcal/mol): -2012.799123418
Atomization energy at 298.15 K (kcal/mol): -2026.0169729941
Atomization enthalpy at 298.15 K (kcal/mol): -2037.871873022
Atomization free energy at 298.15 K (kcal/mol): -1870.9871094901