Molecule SMILES: c1c2c(no1)OCOC2
Rotational constants A, B, C (GHz): 3.72452, 1.60272, 1.15583
Dipole moment mu (Debye): 4.1029
Isotropic polarizability alpha (Bohr^3): 62.61
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 971.0572
Zero-point vibrational energy (Hartree): 0.103822
Internal energy at 0 K (Hartree): -473.806335
Internal energy at 298.15 K (Hartree): -473.800007
Enthalpy at 298.15 K (Hartree): -473.799062
Free energy at 298.15 K (Hartree): -473.837208
Heat capacity at 298.15 K (cal/mol K): 24.474
Atomization energy at 0 K (kcal/mol): -1439.1994216081
Atomization energy at 298.15 K (kcal/mol): -1447.671420617
Atomization enthalpy at 298.15 K (kcal/mol): -1455.374721101
Atomization free energy at 298.15 K (kcal/mol): -1341.924858955