Molecule SMILES: CN1CC1C1=NON=N1
Rotational constants A, B, C (GHz): 4.00871, 1.14542, 1.07178
Dipole moment mu (Debye): 2.1723
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0764
HOMO-LUMO gap (Hartree): 0.1758
Electronic spatial extent r2 (Bohr^2): 1127.3999
Zero-point vibrational energy (Hartree): 0.112154
Internal energy at 0 K (Hartree): -450.033984
Internal energy at 298.15 K (Hartree): -450.026358
Enthalpy at 298.15 K (Hartree): -450.025414
Free energy at 298.15 K (Hartree): -450.066845
Heat capacity at 298.15 K (cal/mol K): 27.712
Atomization energy at 0 K (kcal/mol): -1408.905169615
Atomization energy at 298.15 K (kcal/mol): -1417.450587177
Atomization enthalpy at 298.15 K (kcal/mol): -1425.747511175
Atomization free energy at 298.15 K (kcal/mol): -1305.780340555