Molecule SMILES: CC12CCC(OC1)O2
Rotational constants A, B, C (GHz): 3.32091, 2.31674, 1.93038
Dipole moment mu (Debye): 1.8077
Isotropic polarizability alpha (Bohr^3): 65.86
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 784.7173
Zero-point vibrational energy (Hartree): 0.155922
Internal energy at 0 K (Hartree): -384.960508
Internal energy at 298.15 K (Hartree): -384.953796
Enthalpy at 298.15 K (Hartree): -384.952852
Free energy at 298.15 K (Hartree): -384.990973
Heat capacity at 298.15 K (cal/mol K): 26.979
Atomization energy at 0 K (kcal/mol): -1724.3872018921
Atomization energy at 298.15 K (kcal/mol): -1736.1730759301
Atomization enthalpy at 298.15 K (kcal/mol): -1746.249615452
Atomization free energy at 298.15 K (kcal/mol): -1603.1204601331