Molecule SMILES: C1C2C3C4C5CC1(C24)N35
Rotational constants A, B, C (GHz): 3.22182, 2.43688, 2.00422
Dipole moment mu (Debye): 1.4899
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 774.1439
Zero-point vibrational energy (Hartree): 0.151502
Internal energy at 0 K (Hartree): -364.692141
Internal energy at 298.15 K (Hartree): -364.686801
Enthalpy at 298.15 K (Hartree): -364.685857
Free energy at 298.15 K (Hartree): -364.721335
Heat capacity at 298.15 K (cal/mol K): 24.62
Atomization energy at 0 K (kcal/mol): -1776.8839773231
Atomization energy at 298.15 K (kcal/mol): -1789.5320487271
Atomization enthalpy at 298.15 K (kcal/mol): -1799.60796074
Atomization free energy at 298.15 K (kcal/mol): -1652.5819745311