Molecule SMILES: Cc1coc(n1)N(=O)=O
Rotational constants A, B, C (GHz): 4.48588, 1.14422, 0.91686
Dipole moment mu (Debye): 5.2044
Isotropic polarizability alpha (Bohr^3): 67.08
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): -0.0995
HOMO-LUMO gap (Hartree): 0.176
Electronic spatial extent r2 (Bohr^2): 1186.9745
Zero-point vibrational energy (Hartree): 0.088529
Internal energy at 0 K (Hartree): -489.825243
Internal energy at 298.15 K (Hartree): -489.817622
Enthalpy at 298.15 K (Hartree): -489.816677
Free energy at 298.15 K (Hartree): -489.858239
Heat capacity at 298.15 K (cal/mol K): 26.696
Atomization energy at 0 K (kcal/mol): -1302.460190436
Atomization energy at 298.15 K (kcal/mol): -1309.231640055
Atomization enthalpy at 298.15 K (kcal/mol): -1316.3419445341
Atomization free energy at 298.15 K (kcal/mol): -1212.8952033571