Molecule SMILES: CC1C(C)C23CC(C2)N13
Rotational constants A, B, C (GHz): 2.63802, 1.59956, 1.31991
Dipole moment mu (Debye): 1.2574
Isotropic polarizability alpha (Bohr^3): 87.93
HOMO energy (Hartree): -0.2021
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1092.7153
Zero-point vibrational energy (Hartree): 0.193866
Internal energy at 0 K (Hartree): -367.080711
Internal energy at 298.15 K (Hartree): -367.072312
Enthalpy at 298.15 K (Hartree): -367.071368
Free energy at 298.15 K (Hartree): -367.113021
Heat capacity at 298.15 K (cal/mol K): 34.098
Atomization energy at 0 K (kcal/mol): -2020.0299096251
Atomization energy at 298.15 K (kcal/mol): -2034.3126419741
Atomization enthalpy at 298.15 K (kcal/mol): -2046.760538007
Atomization free energy at 298.15 K (kcal/mol): -1870.9413013331