Molecule SMILES: CC12CC3C1C3(O)CO2
Rotational constants A, B, C (GHz): 3.17087, 1.54537, 1.34911
Dipole moment mu (Debye): 1.7805
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1015.3348
Zero-point vibrational energy (Hartree): 0.159018
Internal energy at 0 K (Hartree): -422.997423
Internal energy at 298.15 K (Hartree): -422.989548
Enthalpy at 298.15 K (Hartree): -422.988604
Free energy at 298.15 K (Hartree): -423.029054
Heat capacity at 298.15 K (cal/mol K): 32.019
Atomization energy at 0 K (kcal/mol): -1843.7036456791
Atomization energy at 298.15 K (kcal/mol): -1855.6489070031
Atomization enthalpy at 298.15 K (kcal/mol): -1866.3178150211
Atomization free energy at 298.15 K (kcal/mol): -1714.041461009