Molecule SMILES: COC1C2CC1(C)CO2
Rotational constants A, B, C (GHz): 2.50806, 1.50201, 1.16612
Dipole moment mu (Debye): 1.1209
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1152.2785
Zero-point vibrational energy (Hartree): 0.182262
Internal energy at 0 K (Hartree): -424.194921
Internal energy at 298.15 K (Hartree): -424.186165
Enthalpy at 298.15 K (Hartree): -424.18522
Free energy at 298.15 K (Hartree): -424.228127
Heat capacity at 298.15 K (cal/mol K): 33.615
Atomization energy at 0 K (kcal/mol): -1967.2927982471
Atomization energy at 298.15 K (kcal/mol): -1980.4623296301
Atomization enthalpy at 298.15 K (kcal/mol): -1992.316602149
Atomization free energy at 298.15 K (kcal/mol): -1825.2479784801