Molecule SMILES: CN1C2C3N4CCC13C24
Rotational constants A, B, C (GHz): 3.68576, 1.68164, 1.42313
Dipole moment mu (Debye): 1.3658
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2093
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 962.0541
Zero-point vibrational energy (Hartree): 0.160906
Internal energy at 0 K (Hartree): -381.929482
Internal energy at 298.15 K (Hartree): -381.922639
Enthalpy at 298.15 K (Hartree): -381.921695
Free energy at 298.15 K (Hartree): -381.960248
Heat capacity at 298.15 K (cal/mol K): 28.628
Atomization energy at 0 K (kcal/mol): -1776.870799634
Atomization energy at 298.15 K (kcal/mol): -1789.463650246
Atomization enthalpy at 298.15 K (kcal/mol): -1800.132558264
Atomization free energy at 298.15 K (kcal/mol): -1646.561653185