Molecule SMILES: CC12CC3CC1(O)C3O2
Rotational constants A, B, C (GHz): 2.29102, 2.08358, 1.61999
Dipole moment mu (Debye): 2.1861
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 932.7042
Zero-point vibrational energy (Hartree): 0.159438
Internal energy at 0 K (Hartree): -422.992492
Internal energy at 298.15 K (Hartree): -422.984869
Enthalpy at 298.15 K (Hartree): -422.983925
Free energy at 298.15 K (Hartree): -423.023883
Heat capacity at 298.15 K (cal/mol K): 31.383
Atomization energy at 0 K (kcal/mol): -1840.6093988001
Atomization energy at 298.15 K (kcal/mol): -1852.7127923921
Atomization enthalpy at 298.15 K (kcal/mol): -1863.38170041
Atomization free energy at 298.15 K (kcal/mol): -1710.7966119701