Molecule SMILES: COC1C2CC(C)OC12
Rotational constants A, B, C (GHz): 2.42088, 1.50375, 1.2401
Dipole moment mu (Debye): 0.7583
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1135.5406
Zero-point vibrational energy (Hartree): 0.182275
Internal energy at 0 K (Hartree): -424.204296
Internal energy at 298.15 K (Hartree): -424.195341
Enthalpy at 298.15 K (Hartree): -424.194397
Free energy at 298.15 K (Hartree): -424.238323
Heat capacity at 298.15 K (cal/mol K): 33.645
Atomization energy at 0 K (kcal/mol): -1973.1756951221
Atomization energy at 298.15 K (kcal/mol): -1986.2203522141
Atomization enthalpy at 298.15 K (kcal/mol): -1998.075252242
Atomization free energy at 298.15 K (kcal/mol): -1831.646060244