Molecule SMILES: CC12C3CC4C(C13)N24
Rotational constants A, B, C (GHz): 3.89613, 2.37806, 2.12557
Dipole moment mu (Debye): 1.6429
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 732.93
Zero-point vibrational energy (Hartree): 0.144128
Internal energy at 0 K (Hartree): -326.677797
Internal energy at 298.15 K (Hartree): -326.671679
Enthalpy at 298.15 K (Hartree): -326.670735
Free energy at 298.15 K (Hartree): -326.707568
Heat capacity at 298.15 K (cal/mol K): 25.283
Atomization energy at 0 K (kcal/mol): -1671.731039175
Atomization energy at 298.15 K (kcal/mol): -1683.0017283241
Atomization enthalpy at 298.15 K (kcal/mol): -1692.485271841
Atomization free energy at 298.15 K (kcal/mol): -1556.918227481