Molecule SMILES: COC1(C)C2CCOC12
Rotational constants A, B, C (GHz): 2.46128, 1.59654, 1.31124
Dipole moment mu (Debye): 0.8103
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1091.5263
Zero-point vibrational energy (Hartree): 0.182138
Internal energy at 0 K (Hartree): -424.203784
Internal energy at 298.15 K (Hartree): -424.194666
Enthalpy at 298.15 K (Hartree): -424.193721
Free energy at 298.15 K (Hartree): -424.237309
Heat capacity at 298.15 K (cal/mol K): 34.186
Atomization energy at 0 K (kcal/mol): -1972.8544105141
Atomization energy at 298.15 K (kcal/mol): -1985.7967836391
Atomization enthalpy at 298.15 K (kcal/mol): -1997.651056158
Atomization free energy at 298.15 K (kcal/mol): -1831.0097661181