Molecule SMILES: C1NC1C1C2C3CC2N13
Rotational constants A, B, C (GHz): 4.5398, 1.23872, 1.1858
Dipole moment mu (Debye): 2.1872
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1101.9693
Zero-point vibrational energy (Hartree): 0.161208
Internal energy at 0 K (Hartree): -381.934734
Internal energy at 298.15 K (Hartree): -381.927619
Enthalpy at 298.15 K (Hartree): -381.926674
Free energy at 298.15 K (Hartree): -381.96652
Heat capacity at 298.15 K (cal/mol K): 28.511
Atomization energy at 0 K (kcal/mol): -1780.166476902
Atomization energy at 298.15 K (kcal/mol): -1792.5886450661
Atomization enthalpy at 298.15 K (kcal/mol): -1803.256925575
Atomization free energy at 298.15 K (kcal/mol): -1650.497389633