Molecule SMILES: c1coc2c1ocn2
Rotational constants A, B, C (GHz): 5.53021, 2.3263, 1.63749
Dipole moment mu (Debye): 2.0358
Isotropic polarizability alpha (Bohr^3): 57.36
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 692.8929
Zero-point vibrational energy (Hartree): 0.075394
Internal energy at 0 K (Hartree): -397.4201
Internal energy at 298.15 K (Hartree): -397.41503
Enthalpy at 298.15 K (Hartree): -397.414085
Free energy at 298.15 K (Hartree): -397.44921
Heat capacity at 298.15 K (cal/mol K): 19.71
Atomization energy at 0 K (kcal/mol): -1237.700006618
Atomization energy at 298.15 K (kcal/mol): -1244.295753717
Atomization enthalpy at 298.15 K (kcal/mol): -1250.220693695
Atomization free energy at 298.15 K (kcal/mol): -1162.073249447