Molecule SMILES: C1C2C1C13CN4C1C2C34
Rotational constants A, B, C (GHz): 4.00759, 1.8266, 1.60701
Dipole moment mu (Debye): 2.0379
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 869.0986
Zero-point vibrational energy (Hartree): 0.150595
Internal energy at 0 K (Hartree): -364.672478
Internal energy at 298.15 K (Hartree): -364.666695
Enthalpy at 298.15 K (Hartree): -364.665751
Free energy at 298.15 K (Hartree): -364.702133
Heat capacity at 298.15 K (cal/mol K): 25.888
Atomization energy at 0 K (kcal/mol): -1764.5452678561
Atomization energy at 298.15 K (kcal/mol): -1776.9153527731
Atomization enthalpy at 298.15 K (kcal/mol): -1786.991264786
Atomization free energy at 298.15 K (kcal/mol): -1640.5325467131