Molecule SMILES: CC12CC(C)(C1)OCO2
Rotational constants A, B, C (GHz): 2.7357, 1.64303, 1.25715
Dipole moment mu (Debye): 1.5933
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1081.6054
Zero-point vibrational energy (Hartree): 0.182158
Internal energy at 0 K (Hartree): -424.221945
Internal energy at 298.15 K (Hartree): -424.213578
Enthalpy at 298.15 K (Hartree): -424.212634
Free energy at 298.15 K (Hartree): -424.253984
Heat capacity at 298.15 K (cal/mol K): 34.011
Atomization energy at 0 K (kcal/mol): -1984.2506014631
Atomization energy at 298.15 K (kcal/mol): -1997.6642338471
Atomization enthalpy at 298.15 K (kcal/mol): -2009.519133875
Atomization free energy at 298.15 K (kcal/mol): -1841.4734786931