Molecule SMILES: CC12CCC(O)C1(C)O2
Rotational constants A, B, C (GHz): 2.21796, 1.71439, 1.27782
Dipole moment mu (Debye): 1.6138
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1098.7954
Zero-point vibrational energy (Hartree): 0.181081
Internal energy at 0 K (Hartree): -424.23865
Internal energy at 298.15 K (Hartree): -424.229253
Enthalpy at 298.15 K (Hartree): -424.228308
Free energy at 298.15 K (Hartree): -424.272115
Heat capacity at 298.15 K (cal/mol K): 36.098
Atomization energy at 0 K (kcal/mol): -1994.7331393081
Atomization energy at 298.15 K (kcal/mol): -2007.5004374221
Atomization enthalpy at 298.15 K (kcal/mol): -2019.3547099411
Atomization free energy at 298.15 K (kcal/mol): -1852.850844372