Molecule SMILES: C1CN2C3C4NC4C1C23
Rotational constants A, B, C (GHz): 2.72909, 2.1199, 1.80003
Dipole moment mu (Debye): 2.6103
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 861.398
Zero-point vibrational energy (Hartree): 0.164156
Internal energy at 0 K (Hartree): -382.018702
Internal energy at 298.15 K (Hartree): -382.012562
Enthalpy at 298.15 K (Hartree): -382.011617
Free energy at 298.15 K (Hartree): -382.048778
Heat capacity at 298.15 K (cal/mol K): 26.889
Atomization energy at 0 K (kcal/mol): -1832.857152614
Atomization energy at 298.15 K (kcal/mol): -1845.891142053
Atomization enthalpy at 298.15 K (kcal/mol): -1856.559422562
Atomization free energy at 298.15 K (kcal/mol): -1702.1150249551