Molecule SMILES: CCC12NC1C1C2N1C
Rotational constants A, B, C (GHz): 3.1924, 1.1849, 1.02219
Dipole moment mu (Debye): 2.6228
Isotropic polarizability alpha (Bohr^3): 83.8
HOMO energy (Hartree): -0.1906
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1279.2323
Zero-point vibrational energy (Hartree): 0.181169
Internal energy at 0 K (Hartree): -383.158133
Internal energy at 298.15 K (Hartree): -383.149228
Enthalpy at 298.15 K (Hartree): -383.148284
Free energy at 298.15 K (Hartree): -383.191481
Heat capacity at 298.15 K (cal/mol K): 34.655
Atomization energy at 0 K (kcal/mol): -1920.0087400791
Atomization energy at 298.15 K (kcal/mol): -1933.0847726211
Atomization enthalpy at 298.15 K (kcal/mol): -1944.939672649
Atomization free energy at 298.15 K (kcal/mol): -1777.948860096