Molecule SMILES: COC1CC2(C)OC12
Rotational constants A, B, C (GHz): 5.58587, 1.29425, 1.18203
Dipole moment mu (Debye): 2.7077
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 1069.0225
Zero-point vibrational energy (Hartree): 0.151746
Internal energy at 0 K (Hartree): -384.894283
Internal energy at 298.15 K (Hartree): -384.885999
Enthalpy at 298.15 K (Hartree): -384.885055
Free energy at 298.15 K (Hartree): -384.926937
Heat capacity at 298.15 K (cal/mol K): 30.347
Atomization energy at 0 K (kcal/mol): -1682.830418367
Atomization energy at 298.15 K (kcal/mol): -1693.629848257
Atomization enthalpy at 298.15 K (kcal/mol): -1703.706387779
Atomization free energy at 298.15 K (kcal/mol): -1562.937293809