Molecule SMILES: CC1NC1C1=NC=NO1
Rotational constants A, B, C (GHz): 3.87621, 1.17703, 1.06041
Dipole moment mu (Debye): 3.0819
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1149.5613
Zero-point vibrational energy (Hartree): 0.125659
Internal energy at 0 K (Hartree): -434.043717
Internal energy at 298.15 K (Hartree): -434.036011
Enthalpy at 298.15 K (Hartree): -434.035067
Free energy at 298.15 K (Hartree): -434.076658
Heat capacity at 298.15 K (cal/mol K): 28.183
Atomization energy at 0 K (kcal/mol): -1563.616886056
Atomization energy at 298.15 K (kcal/mol): -1573.001283151
Atomization enthalpy at 298.15 K (kcal/mol): -1581.891203154
Atomization free energy at 298.15 K (kcal/mol): -1454.164883749