Molecule SMILES: CCOC1COC1CC
Rotational constants A, B, C (GHz): 2.79768, 0.90858, 0.74312
Dipole moment mu (Debye): 2.1508
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 1637.935
Zero-point vibrational energy (Hartree): 0.203741
Internal energy at 0 K (Hartree): -425.407369
Internal energy at 298.15 K (Hartree): -425.396815
Enthalpy at 298.15 K (Hartree): -425.39587
Free energy at 298.15 K (Hartree): -425.44421
Heat capacity at 298.15 K (cal/mol K): 37.219
Atomization energy at 0 K (kcal/mol): -2100.2632103651
Atomization energy at 298.15 K (kcal/mol): -2114.0815860541
Atomization enthalpy at 298.15 K (kcal/mol): -2127.121850583
Atomization free energy at 298.15 K (kcal/mol): -1947.1284240411