Molecule SMILES: c1coc(n1)N(=O)=O
Rotational constants A, B, C (GHz): 5.58266, 1.79477, 1.35814
Dipole moment mu (Debye): 4.8413
Isotropic polarizability alpha (Bohr^3): 54.13
HOMO energy (Hartree): -0.289
LUMO energy (Hartree): -0.1037
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 796.3061
Zero-point vibrational energy (Hartree): 0.061029
Internal energy at 0 K (Hartree): -450.526336
Internal energy at 298.15 K (Hartree): -450.520429
Enthalpy at 298.15 K (Hartree): -450.519485
Free energy at 298.15 K (Hartree): -450.557134
Heat capacity at 298.15 K (cal/mol K): 20.567
Atomization energy at 0 K (kcal/mol): -1019.084028635
Atomization energy at 298.15 K (kcal/mol): -1024.264742939
Atomization enthalpy at 298.15 K (kcal/mol): -1029.597314421
Atomization free energy at 298.15 K (kcal/mol): -950.637856951