Molecule SMILES: C1C2C3C4C5C(C1N25)N34
Rotational constants A, B, C (GHz): 3.29029, 2.37358, 2.10697
Dipole moment mu (Debye): 0.2218
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 748.9678
Zero-point vibrational energy (Hartree): 0.140666
Internal energy at 0 K (Hartree): -380.779944
Internal energy at 298.15 K (Hartree): -380.774758
Enthalpy at 298.15 K (Hartree): -380.773813
Free energy at 298.15 K (Hartree): -380.809101
Heat capacity at 298.15 K (cal/mol K): 23.402
Atomization energy at 0 K (kcal/mol): -1683.3769787061
Atomization energy at 298.15 K (kcal/mol): -1695.2325062431
Atomization enthalpy at 298.15 K (kcal/mol): -1704.714794742
Atomization free energy at 298.15 K (kcal/mol): -1565.4291320481