Molecule SMILES: C1C2C3C2C2C3N12
Rotational constants A, B, C (GHz): 4.62883, 4.40183, 3.38226
Dipole moment mu (Debye): 1.5918
Isotropic polarizability alpha (Bohr^3): 58.27
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 491.3825
Zero-point vibrational energy (Hartree): 0.116509
Internal energy at 0 K (Hartree): -287.377993
Internal energy at 298.15 K (Hartree): -287.373525
Enthalpy at 298.15 K (Hartree): -287.372581
Free energy at 298.15 K (Hartree): -287.405796
Heat capacity at 298.15 K (cal/mol K): 19.106
Atomization energy at 0 K (kcal/mol): -1387.792001801
Atomization energy at 298.15 K (kcal/mol): -1397.431795059
Atomization enthalpy at 298.15 K (kcal/mol): -1405.13697807
Atomization free energy at 298.15 K (kcal/mol): -1294.2423325721