Molecule SMILES: CN1CC2N3CC1C23C
Rotational constants A, B, C (GHz): 3.01498, 1.43453, 1.42951
Dipole moment mu (Debye): 1.3469
Isotropic polarizability alpha (Bohr^3): 81.97
HOMO energy (Hartree): -0.2021
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1068.2205
Zero-point vibrational energy (Hartree): 0.183968
Internal energy at 0 K (Hartree): -383.224058
Internal energy at 298.15 K (Hartree): -383.215969
Enthalpy at 298.15 K (Hartree): -383.215025
Free energy at 298.15 K (Hartree): -383.256093
Heat capacity at 298.15 K (cal/mol K): 32.285
Atomization energy at 0 K (kcal/mol): -1961.377270904
Atomization energy at 298.15 K (kcal/mol): -1974.96535079
Atomization enthalpy at 298.15 K (kcal/mol): -1986.820250818
Atomization free energy at 298.15 K (kcal/mol): -1818.493471604