Molecule SMILES: CCC1(C)C2CC3C2N13
Rotational constants A, B, C (GHz): 2.86192, 1.48551, 1.31635
Dipole moment mu (Debye): 1.5221
Isotropic polarizability alpha (Bohr^3): 84.65
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1102.2924
Zero-point vibrational energy (Hartree): 0.194432
Internal energy at 0 K (Hartree): -367.152551
Internal energy at 298.15 K (Hartree): -367.144056
Enthalpy at 298.15 K (Hartree): -367.143112
Free energy at 298.15 K (Hartree): -367.185351
Heat capacity at 298.15 K (cal/mol K): 33.975
Atomization energy at 0 K (kcal/mol): -2065.1101561851
Atomization energy at 298.15 K (kcal/mol): -2079.3326476701
Atomization enthalpy at 298.15 K (kcal/mol): -2091.780543703
Atomization free energy at 298.15 K (kcal/mol): -1916.3290273031