Molecule SMILES: COC1CC2(C)CC1O2
Rotational constants A, B, C (GHz): 3.51302, 1.16855, 1.0625
Dipole moment mu (Debye): 2.498
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1240.7002
Zero-point vibrational energy (Hartree): 0.18202
Internal energy at 0 K (Hartree): -424.202615
Internal energy at 298.15 K (Hartree): -424.193914
Enthalpy at 298.15 K (Hartree): -424.19297
Free energy at 298.15 K (Hartree): -424.23573
Heat capacity at 298.15 K (cal/mol K): 33.648
Atomization energy at 0 K (kcal/mol): -1972.1208524931
Atomization energy at 298.15 K (kcal/mol): -1985.324896871
Atomization enthalpy at 298.15 K (kcal/mol): -1997.179796899
Atomization free energy at 298.15 K (kcal/mol): -1830.0189294071