Molecule SMILES: C1CC23C=CC(C=C2)N13
Rotational constants A, B, C (GHz): 3.01456, 1.99703, 1.81445
Dipole moment mu (Debye): 0.9285
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2032
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 855.5269
Zero-point vibrational energy (Hartree): 0.149812
Internal energy at 0 K (Hartree): -364.733418
Internal energy at 298.15 K (Hartree): -364.727194
Enthalpy at 298.15 K (Hartree): -364.72625
Free energy at 298.15 K (Hartree): -364.763317
Heat capacity at 298.15 K (cal/mol K): 27.796
Atomization energy at 0 K (kcal/mol): -1802.785666316
Atomization energy at 298.15 K (kcal/mol): -1814.8790197641
Atomization enthalpy at 298.15 K (kcal/mol): -1824.954931777
Atomization free energy at 298.15 K (kcal/mol): -1678.926057369