Molecule SMILES: CN1CC1C1=NC=NO1
Rotational constants A, B, C (GHz): 3.95158, 1.19549, 1.0982
Dipole moment mu (Debye): 0.9609
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1120.8575
Zero-point vibrational energy (Hartree): 0.125326
Internal energy at 0 K (Hartree): -434.032848
Internal energy at 298.15 K (Hartree): -434.0252
Enthalpy at 298.15 K (Hartree): -434.024256
Free energy at 298.15 K (Hartree): -434.065579
Heat capacity at 298.15 K (cal/mol K): 28.04
Atomization energy at 0 K (kcal/mol): -1556.796490735
Atomization energy at 298.15 K (kcal/mol): -1566.217283352
Atomization enthalpy at 298.15 K (kcal/mol): -1575.107203355
Atomization free energy at 298.15 K (kcal/mol): -1447.212711538