Molecule SMILES: CCC12CC3C(C1)N23
Rotational constants A, B, C (GHz): 4.4386, 1.69889, 1.56915
Dipole moment mu (Debye): 1.6452
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 901.7231
Zero-point vibrational energy (Hartree): 0.166694
Internal energy at 0 K (Hartree): -327.878552
Internal energy at 298.15 K (Hartree): -327.871343
Enthalpy at 298.15 K (Hartree): -327.870399
Free energy at 298.15 K (Hartree): -327.909941
Heat capacity at 298.15 K (cal/mol K): 28.289
Atomization energy at 0 K (kcal/mol): -1797.3639885561
Atomization energy at 298.15 K (kcal/mol): -1809.7271708741
Atomization enthalpy at 298.15 K (kcal/mol): -1820.396706401
Atomization free energy at 298.15 K (kcal/mol): -1670.1955246521