Molecule SMILES: C1CC12CC(=O)CO2
Rotational constants A, B, C (GHz): 4.69105, 1.57406, 1.36265
Dipole moment mu (Debye): 1.9174
Isotropic polarizability alpha (Bohr^3): 64.9
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 913.892
Zero-point vibrational energy (Hartree): 0.130068
Internal energy at 0 K (Hartree): -383.74601
Internal energy at 298.15 K (Hartree): -383.738982
Enthalpy at 298.15 K (Hartree): -383.738038
Free energy at 298.15 K (Hartree): -383.777376
Heat capacity at 298.15 K (cal/mol K): 27.035
Atomization energy at 0 K (kcal/mol): -1590.1303963241
Atomization energy at 298.15 K (kcal/mol): -1599.9408720301
Atomization enthalpy at 298.15 K (kcal/mol): -1608.831419542
Atomization free energy at 298.15 K (kcal/mol): -1482.800001946