Molecule SMILES: CC1NC1C1=CN=NO1
Rotational constants A, B, C (GHz): 3.91763, 1.14119, 1.02461
Dipole moment mu (Debye): 5.1587
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1171.363
Zero-point vibrational energy (Hartree): 0.124483
Internal energy at 0 K (Hartree): -434.020033
Internal energy at 298.15 K (Hartree): -434.01216
Enthalpy at 298.15 K (Hartree): -434.011215
Free energy at 298.15 K (Hartree): -434.053112
Heat capacity at 298.15 K (cal/mol K): 28.948
Atomization energy at 0 K (kcal/mol): -1548.7549629
Atomization energy at 298.15 K (kcal/mol): -1558.034565992
Atomization enthalpy at 298.15 K (kcal/mol): -1566.923858486
Atomization free energy at 298.15 K (kcal/mol): -1439.389556835