Molecule SMILES: N1C2C3NC2C13
Rotational constants A, B, C (GHz): 8.63601, 4.17475, 4.17436
Dipole moment mu (Debye): 1.5668
Isotropic polarizability alpha (Bohr^3): 49.54
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 396.1319
Zero-point vibrational energy (Hartree): 0.09889
Internal energy at 0 K (Hartree): -265.283843
Internal energy at 298.15 K (Hartree): -265.279706
Enthalpy at 298.15 K (Hartree): -265.278762
Free energy at 298.15 K (Hartree): -265.310999
Heat capacity at 298.15 K (cal/mol K): 16.494
Atomization energy at 0 K (kcal/mol): -1083.955909055
Atomization energy at 298.15 K (kcal/mol): -1092.025047286
Atomization enthalpy at 298.15 K (kcal/mol): -1098.544865796
Atomization free energy at 298.15 K (kcal/mol): -1005.504733875