Molecule SMILES: COC1COC2(C)CC12
Rotational constants A, B, C (GHz): 3.91488, 1.08918, 0.96896
Dipole moment mu (Debye): 1.0595
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1302.3924
Zero-point vibrational energy (Hartree): 0.181608
Internal energy at 0 K (Hartree): -424.207049
Internal energy at 298.15 K (Hartree): -424.19792
Enthalpy at 298.15 K (Hartree): -424.196976
Free energy at 298.15 K (Hartree): -424.24083
Heat capacity at 298.15 K (cal/mol K): 34.44
Atomization energy at 0 K (kcal/mol): -1974.903227399
Atomization energy at 298.15 K (kcal/mol): -1987.838697925
Atomization enthalpy at 298.15 K (kcal/mol): -1999.693597953
Atomization free energy at 298.15 K (kcal/mol): -1833.219225307