Molecule SMILES: COC1OCC2(C)CC12
Rotational constants A, B, C (GHz): 3.98253, 1.10594, 0.98339
Dipole moment mu (Debye): 1.3403
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0928
HOMO-LUMO gap (Hartree): 0.3473
Electronic spatial extent r2 (Bohr^2): 1290.5019
Zero-point vibrational energy (Hartree): 0.182107
Internal energy at 0 K (Hartree): -424.219741
Internal energy at 298.15 K (Hartree): -424.210653
Enthalpy at 298.15 K (Hartree): -424.209709
Free energy at 298.15 K (Hartree): -424.253456
Heat capacity at 298.15 K (cal/mol K): 34.102
Atomization energy at 0 K (kcal/mol): -1982.8675716271
Atomization energy at 298.15 K (kcal/mol): -1995.828770022
Atomization enthalpy at 298.15 K (kcal/mol): -2007.68367005
Atomization free energy at 298.15 K (kcal/mol): -1841.1421539411