Molecule SMILES: Cc1c2c(ocn2)on1
Rotational constants A, B, C (GHz): 3.5663, 1.65553, 1.13865
Dipole moment mu (Debye): 1.8338
Isotropic polarizability alpha (Bohr^3): 64.94
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 983.0871
Zero-point vibrational energy (Hartree): 0.09069
Internal energy at 0 K (Hartree): -452.736378
Internal energy at 298.15 K (Hartree): -452.729707
Enthalpy at 298.15 K (Hartree): -452.728762
Free energy at 298.15 K (Hartree): -452.767569
Heat capacity at 298.15 K (cal/mol K): 25.044
Atomization energy at 0 K (kcal/mol): -1383.372455914
Atomization energy at 298.15 K (kcal/mol): -1390.740666592
Atomization enthalpy at 298.15 K (kcal/mol): -1397.850971071
Atomization free energy at 298.15 K (kcal/mol): -1292.930838762