Molecule SMILES: C1C=CC23C4NC2C4N13
Rotational constants A, B, C (GHz): 4.04875, 1.70471, 1.45613
Dipole moment mu (Debye): 1.3763
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 906.4469
Zero-point vibrational energy (Hartree): 0.137947
Internal energy at 0 K (Hartree): -380.729981
Internal energy at 298.15 K (Hartree): -380.723854
Enthalpy at 298.15 K (Hartree): -380.72291
Free energy at 298.15 K (Hartree): -380.760082
Heat capacity at 298.15 K (cal/mol K): 26.291
Atomization energy at 0 K (kcal/mol): -1652.024746539
Atomization energy at 298.15 K (kcal/mol): -1663.2897881071
Atomization enthalpy at 298.15 K (kcal/mol): -1672.772704115
Atomization free energy at 298.15 K (kcal/mol): -1534.6692683771