Molecule SMILES: C1C2C3CN2C13
Rotational constants A, B, C (GHz): 8.31313, 4.25097, 4.22223
Dipole moment mu (Debye): 1.6815
Isotropic polarizability alpha (Bohr^3): 53.69
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0946
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 410.3314
Zero-point vibrational energy (Hartree): 0.109902
Internal energy at 0 K (Hartree): -249.24868
Internal energy at 298.15 K (Hartree): -249.244386
Enthalpy at 298.15 K (Hartree): -249.243442
Free energy at 298.15 K (Hartree): -249.275913
Heat capacity at 298.15 K (cal/mol K): 17.197
Atomization energy at 0 K (kcal/mol): -1210.494981432
Atomization energy at 298.15 K (kcal/mol): -1219.354781003
Atomization enthalpy at 298.15 K (kcal/mol): -1226.467595518
Atomization free energy at 298.15 K (kcal/mol): -1125.714750478