Molecule SMILES: C1C=CC23NC4C2N1C34
Rotational constants A, B, C (GHz): 3.56219, 2.02537, 1.53184
Dipole moment mu (Debye): 1.4953
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 860.7312
Zero-point vibrational energy (Hartree): 0.138584
Internal energy at 0 K (Hartree): -380.742637
Internal energy at 298.15 K (Hartree): -380.73663
Enthalpy at 298.15 K (Hartree): -380.735686
Free energy at 298.15 K (Hartree): -380.772536
Heat capacity at 298.15 K (cal/mol K): 26.092
Atomization energy at 0 K (kcal/mol): -1659.966500443
Atomization energy at 298.15 K (kcal/mol): -1671.3068430911
Atomization enthalpy at 298.15 K (kcal/mol): -1680.789759099
Atomization free energy at 298.15 K (kcal/mol): -1542.484265463