Molecule SMILES: CC12CC3(COC13)OC2
Rotational constants A, B, C (GHz): 3.06547, 1.61482, 1.47106
Dipole moment mu (Debye): 2.5215
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 982.1453
Zero-point vibrational energy (Hartree): 0.159184
Internal energy at 0 K (Hartree): -422.912992
Internal energy at 298.15 K (Hartree): -422.905602
Enthalpy at 298.15 K (Hartree): -422.904658
Free energy at 298.15 K (Hartree): -422.944221
Heat capacity at 298.15 K (cal/mol K): 30.443
Atomization energy at 0 K (kcal/mol): -1790.7224333
Atomization energy at 298.15 K (kcal/mol): -1802.9720364891
Atomization enthalpy at 298.15 K (kcal/mol): -1813.640944507
Atomization free energy at 298.15 K (kcal/mol): -1660.8079900121