Molecule SMILES: c1c2c(nco2)no1
Rotational constants A, B, C (GHz): 5.62886, 2.31588, 1.6408
Dipole moment mu (Debye): 3.8359
Isotropic polarizability alpha (Bohr^3): 53.26
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 676.0063
Zero-point vibrational energy (Hartree): 0.063358
Internal energy at 0 K (Hartree): -413.43566
Internal energy at 298.15 K (Hartree): -413.430801
Enthalpy at 298.15 K (Hartree): -413.429857
Free energy at 298.15 K (Hartree): -413.464607
Heat capacity at 298.15 K (cal/mol K): 18.699
Atomization energy at 0 K (kcal/mol): -1098.859875314
Atomization energy at 298.15 K (kcal/mol): -1104.698846559
Atomization enthalpy at 298.15 K (kcal/mol): -1110.0314180411
Atomization free energy at 298.15 K (kcal/mol): -1029.508208143