Molecule SMILES: CCOC1OC2CC1C2
Rotational constants A, B, C (GHz): 4.38614, 0.98144, 0.95424
Dipole moment mu (Debye): 0.7813
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.101
HOMO-LUMO gap (Hartree): 0.3463
Electronic spatial extent r2 (Bohr^2): 1353.0329
Zero-point vibrational energy (Hartree): 0.183387
Internal energy at 0 K (Hartree): -424.207512
Internal energy at 298.15 K (Hartree): -424.199172
Enthalpy at 298.15 K (Hartree): -424.198228
Free energy at 298.15 K (Hartree): -424.240982
Heat capacity at 298.15 K (cal/mol K): 32.087
Atomization energy at 0 K (kcal/mol): -1975.1937640661
Atomization energy at 298.15 K (kcal/mol): -1988.624339193
Atomization enthalpy at 298.15 K (kcal/mol): -2000.479239221
Atomization free energy at 298.15 K (kcal/mol): -1833.314606675