Molecule SMILES: COC1CC1(C)OC
Rotational constants A, B, C (GHz): 3.92056, 1.25435, 1.20242
Dipole moment mu (Debye): 0.7472
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1125.7567
Zero-point vibrational energy (Hartree): 0.173751
Internal energy at 0 K (Hartree): -386.103651
Internal energy at 298.15 K (Hartree): -386.094011
Enthalpy at 298.15 K (Hartree): -386.093066
Free energy at 298.15 K (Hartree): -386.137713
Heat capacity at 298.15 K (cal/mol K): 34.526
Atomization energy at 0 K (kcal/mol): -1813.8681027651
Atomization energy at 298.15 K (kcal/mol): -1825.5937359391
Atomization enthalpy at 298.15 K (kcal/mol): -1836.855639962
Atomization free energy at 298.15 K (kcal/mol): -1681.487549107