Molecule SMILES: CC1CC2=CNN=C2C1
Rotational constants A, B, C (GHz): 4.4891, 1.18943, 0.97304
Dipole moment mu (Debye): 1.9257
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1216.5897
Zero-point vibrational energy (Hartree): 0.162941
Internal energy at 0 K (Hartree): -382.107679
Internal energy at 298.15 K (Hartree): -382.100079
Enthalpy at 298.15 K (Hartree): -382.099135
Free energy at 298.15 K (Hartree): -382.139635
Heat capacity at 298.15 K (cal/mol K): 30.136
Atomization energy at 0 K (kcal/mol): -1888.6910209071
Atomization energy at 298.15 K (kcal/mol): -1900.808847206
Atomization enthalpy at 298.15 K (kcal/mol): -1911.477755224
Atomization free energy at 298.15 K (kcal/mol): -1759.1286101681