Molecule SMILES: C(C1CN1)C1=NC=NO1
Rotational constants A, B, C (GHz): 4.85342, 0.96625, 0.90556
Dipole moment mu (Debye): 2.5532
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1281.5048
Zero-point vibrational energy (Hartree): 0.126151
Internal energy at 0 K (Hartree): -434.038878
Internal energy at 298.15 K (Hartree): -434.031213
Enthalpy at 298.15 K (Hartree): -434.030269
Free energy at 298.15 K (Hartree): -434.07287
Heat capacity at 298.15 K (cal/mol K): 27.369
Atomization energy at 0 K (kcal/mol): -1560.580370005
Atomization energy at 298.15 K (kcal/mol): -1569.990494969
Atomization enthalpy at 298.15 K (kcal/mol): -1578.880414972
Atomization free energy at 298.15 K (kcal/mol): -1451.787879657