Molecule SMILES: CC1CC2(CO2)C11CC1
Rotational constants A, B, C (GHz): 2.4096, 1.55192, 1.13991
Dipole moment mu (Debye): 1.8025
Isotropic polarizability alpha (Bohr^3): 82.86
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 1160.8748
Zero-point vibrational energy (Hartree): 0.181498
Internal energy at 0 K (Hartree): -387.048971
Internal energy at 298.15 K (Hartree): -387.0402
Enthalpy at 298.15 K (Hartree): -387.039256
Free energy at 298.15 K (Hartree): -387.082288
Heat capacity at 298.15 K (cal/mol K): 34.204
Atomization energy at 0 K (kcal/mol): -2012.38371246
Atomization energy at 298.15 K (kcal/mol): -2025.5444587171
Atomization enthalpy at 298.15 K (kcal/mol): -2037.399358745
Atomization free energy at 298.15 K (kcal/mol): -1870.6645698641