Molecule SMILES: CC1C2CC3C4C(C23)N14
Rotational constants A, B, C (GHz): 2.94653, 1.98831, 1.57947
Dipole moment mu (Debye): 1.3167
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 924.6023
Zero-point vibrational energy (Hartree): 0.17397
Internal energy at 0 K (Hartree): -365.964165
Internal energy at 298.15 K (Hartree): -365.957517
Enthalpy at 298.15 K (Hartree): -365.956573
Free energy at 298.15 K (Hartree): -365.994742
Heat capacity at 298.15 K (cal/mol K): 28.506
Atomization energy at 0 K (kcal/mol): -1947.238865625
Atomization energy at 298.15 K (kcal/mol): -1960.8432607451
Atomization enthalpy at 298.15 K (kcal/mol): -1972.105164768
Atomization free energy at 298.15 K (kcal/mol): -1810.433746008