Molecule SMILES: CC12CC3(COC13)CO2
Rotational constants A, B, C (GHz): 3.10632, 1.58155, 1.45248
Dipole moment mu (Debye): 2.2282
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.045
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 988.7825
Zero-point vibrational energy (Hartree): 0.159442
Internal energy at 0 K (Hartree): -422.912272
Internal energy at 298.15 K (Hartree): -422.904905
Enthalpy at 298.15 K (Hartree): -422.903961
Free energy at 298.15 K (Hartree): -422.943493
Heat capacity at 298.15 K (cal/mol K): 30.381
Atomization energy at 0 K (kcal/mol): -1790.27062682
Atomization energy at 298.15 K (kcal/mol): -1802.534662716
Atomization enthalpy at 298.15 K (kcal/mol): -1813.203570734
Atomization free energy at 298.15 K (kcal/mol): -1660.35116346