Molecule SMILES: CC1CC2C3CN3C2=N1
Rotational constants A, B, C (GHz): 3.92958, 1.30842, 1.19628
Dipole moment mu (Debye): 3.1711
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1100.6165
Zero-point vibrational energy (Hartree): 0.160953
Internal energy at 0 K (Hartree): -382.015347
Internal energy at 298.15 K (Hartree): -382.007888
Enthalpy at 298.15 K (Hartree): -382.006944
Free energy at 298.15 K (Hartree): -382.04705
Heat capacity at 298.15 K (cal/mol K): 29.945
Atomization energy at 0 K (kcal/mol): -1830.7518599191
Atomization energy at 298.15 K (kcal/mol): -1842.9581649871
Atomization enthalpy at 298.15 K (kcal/mol): -1853.627073005
Atomization free energy at 298.15 K (kcal/mol): -1701.0306894031