Molecule SMILES: N=COCC1=CN=NO1
Rotational constants A, B, C (GHz): 4.63343, 0.90941, 0.80611
Dipole moment mu (Debye): 3.1512
Isotropic polarizability alpha (Bohr^3): 65.84
HOMO energy (Hartree): -0.2819
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1337.6112
Zero-point vibrational energy (Hartree): 0.10009
Internal energy at 0 K (Hartree): -469.968373
Internal energy at 298.15 K (Hartree): -469.960302
Enthalpy at 298.15 K (Hartree): -469.959357
Free energy at 298.15 K (Hartree): -470.002779
Heat capacity at 298.15 K (cal/mol K): 27.718
Atomization energy at 0 K (kcal/mol): -1380.004615111
Atomization energy at 298.15 K (kcal/mol): -1387.382238424
Atomization enthalpy at 298.15 K (kcal/mol): -1395.085538908
Atomization free energy at 298.15 K (kcal/mol): -1284.586851589