Molecule SMILES: Cc1coc2c1ocn2
Rotational constants A, B, C (GHz): 3.38845, 1.68174, 1.13181
Dipole moment mu (Debye): 2.4922
Isotropic polarizability alpha (Bohr^3): 69.57
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1003.1027
Zero-point vibrational energy (Hartree): 0.103088
Internal energy at 0 K (Hartree): -436.715309
Internal energy at 298.15 K (Hartree): -436.708512
Enthalpy at 298.15 K (Hartree): -436.707567
Free energy at 298.15 K (Hartree): -436.746604
Heat capacity at 298.15 K (cal/mol K): 25.736
Atomization energy at 0 K (kcal/mol): -1518.7556401371
Atomization energy at 298.15 K (kcal/mol): -1526.933964934
Atomization enthalpy at 298.15 K (kcal/mol): -1534.637265418
Atomization free energy at 298.15 K (kcal/mol): -1422.001909954