Molecule SMILES: N#CC12CC3C4C3N1C24
Rotational constants A, B, C (GHz): 4.49002, 1.48593, 1.32638
Dipole moment mu (Debye): 5.323
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 933.9119
Zero-point vibrational energy (Hartree): 0.114891
Internal energy at 0 K (Hartree): -379.623828
Internal energy at 298.15 K (Hartree): -379.617573
Enthalpy at 298.15 K (Hartree): -379.616629
Free energy at 298.15 K (Hartree): -379.654346
Heat capacity at 298.15 K (cal/mol K): 25.482
Atomization energy at 0 K (kcal/mol): -1585.755403576
Atomization energy at 298.15 K (kcal/mol): -1595.1630185041
Atomization enthalpy at 298.15 K (kcal/mol): -1603.459942502
Atomization free energy at 298.15 K (kcal/mol): -1482.032558439