Molecule SMILES: C1CC12CCOC2=O
Rotational constants A, B, C (GHz): 3.13672, 2.28879, 1.52168
Dipole moment mu (Debye): 4.3145
Isotropic polarizability alpha (Bohr^3): 64.53
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 838.4295
Zero-point vibrational energy (Hartree): 0.13217
Internal energy at 0 K (Hartree): -383.779169
Internal energy at 298.15 K (Hartree): -383.772277
Enthalpy at 298.15 K (Hartree): -383.771333
Free energy at 298.15 K (Hartree): -383.810399
Heat capacity at 298.15 K (cal/mol K): 26.06
Atomization energy at 0 K (kcal/mol): -1610.9379672551
Atomization energy at 298.15 K (kcal/mol): -1620.833784185
Atomization enthalpy at 298.15 K (kcal/mol): -1629.724331697
Atomization free energy at 298.15 K (kcal/mol): -1503.522231653