Molecule SMILES: C1C2C3C4C5CC4(C35)N12
Rotational constants A, B, C (GHz): 3.87122, 1.91459, 1.65527
Dipole moment mu (Debye): 1.3435
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 853.6819
Zero-point vibrational energy (Hartree): 0.150657
Internal energy at 0 K (Hartree): -364.682293
Internal energy at 298.15 K (Hartree): -364.676578
Enthalpy at 298.15 K (Hartree): -364.675634
Free energy at 298.15 K (Hartree): -364.71187
Heat capacity at 298.15 K (cal/mol K): 25.695
Atomization energy at 0 K (kcal/mol): -1770.7042686911
Atomization energy at 298.15 K (kcal/mol): -1783.1170242201
Atomization enthalpy at 298.15 K (kcal/mol): -1793.192936233
Atomization free energy at 298.15 K (kcal/mol): -1646.642601846