Molecule SMILES: CC12CCC(CO1)C2
Rotational constants A, B, C (GHz): 3.23294, 2.22935, 1.8881
Dipole moment mu (Debye): 1.4775
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 827.2977
Zero-point vibrational energy (Hartree): 0.179544
Internal energy at 0 K (Hartree): -349.030187
Internal energy at 298.15 K (Hartree): -349.023218
Enthalpy at 298.15 K (Hartree): -349.022274
Free energy at 298.15 K (Hartree): -349.060763
Heat capacity at 298.15 K (cal/mol K): 28.659
Atomization energy at 0 K (kcal/mol): -1904.4446343521
Atomization energy at 298.15 K (kcal/mol): -1917.8469715741
Atomization enthalpy at 298.15 K (kcal/mol): -1929.109503106
Atomization free energy at 298.15 K (kcal/mol): -1770.1326079921