Molecule SMILES: CC12CC1(CO2)C1CO1
Rotational constants A, B, C (GHz): 2.99294, 1.24574, 1.15224
Dipole moment mu (Debye): 2.2941
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1159.7331
Zero-point vibrational energy (Hartree): 0.157792
Internal energy at 0 K (Hartree): -422.962702
Internal energy at 298.15 K (Hartree): -422.954137
Enthalpy at 298.15 K (Hartree): -422.953193
Free energy at 298.15 K (Hartree): -422.996162
Heat capacity at 298.15 K (cal/mol K): 32.248
Atomization energy at 0 K (kcal/mol): -1821.91590569
Atomization energy at 298.15 K (kcal/mol): -1833.4281858041
Atomization enthalpy at 298.15 K (kcal/mol): -1844.097093822
Atomization free energy at 298.15 K (kcal/mol): -1693.4014349811