Molecule SMILES: CC1=Cn2cncc2C1
Rotational constants A, B, C (GHz): 5.1167, 1.22941, 1.0035
Dipole moment mu (Debye): 4.2433
Isotropic polarizability alpha (Bohr^3): 82.82
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1158.109
Zero-point vibrational energy (Hartree): 0.138824
Internal energy at 0 K (Hartree): -380.922686
Internal energy at 298.15 K (Hartree): -380.915441
Enthalpy at 298.15 K (Hartree): -380.914497
Free energy at 298.15 K (Hartree): -380.954233
Heat capacity at 298.15 K (cal/mol K): 28.213
Atomization energy at 0 K (kcal/mol): -1772.948868384
Atomization energy at 298.15 K (kcal/mol): -1783.51235489
Atomization enthalpy at 298.15 K (kcal/mol): -1792.995270898
Atomization free energy at 298.15 K (kcal/mol): -1656.500768236