Molecule SMILES: CC12C3C4C5C(C1N45)N23
Rotational constants A, B, C (GHz): 3.7806, 1.81934, 1.79954
Dipole moment mu (Debye): 0.3826
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): 0.0535
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 841.2804
Zero-point vibrational energy (Hartree): 0.138368
Internal energy at 0 K (Hartree): -380.787578
Internal energy at 298.15 K (Hartree): -380.781429
Enthalpy at 298.15 K (Hartree): -380.780485
Free energy at 298.15 K (Hartree): -380.817735
Heat capacity at 298.15 K (cal/mol K): 25.938
Atomization energy at 0 K (kcal/mol): -1688.1673824121
Atomization energy at 298.15 K (kcal/mol): -1699.4186187821
Atomization enthalpy at 298.15 K (kcal/mol): -1708.90153479
Atomization free energy at 298.15 K (kcal/mol): -1570.8470447541