Molecule SMILES: C1C2C3C4C5C(C2N15)N34
Rotational constants A, B, C (GHz): 3.26979, 2.37181, 2.10755
Dipole moment mu (Debye): 1.1635
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0533
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 747.7544
Zero-point vibrational energy (Hartree): 0.140772
Internal energy at 0 K (Hartree): -380.776947
Internal energy at 298.15 K (Hartree): -380.771821
Enthalpy at 298.15 K (Hartree): -380.770877
Free energy at 298.15 K (Hartree): -380.806055
Heat capacity at 298.15 K (cal/mol K): 23.279
Atomization energy at 0 K (kcal/mol): -1681.4963342331
Atomization energy at 298.15 K (kcal/mol): -1693.3895123101
Atomization enthalpy at 298.15 K (kcal/mol): -1702.872428318
Atomization free energy at 298.15 K (kcal/mol): -1563.5177396341