Molecule SMILES: CCN1CC2C3C1CN23
Rotational constants A, B, C (GHz): 3.93579, 1.25799, 1.13129
Dipole moment mu (Debye): 1.4781
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1160.3675
Zero-point vibrational energy (Hartree): 0.184838
Internal energy at 0 K (Hartree): -383.216313
Internal energy at 298.15 K (Hartree): -383.208576
Enthalpy at 298.15 K (Hartree): -383.207632
Free energy at 298.15 K (Hartree): -383.248459
Heat capacity at 298.15 K (cal/mol K): 31.012
Atomization energy at 0 K (kcal/mol): -1956.517213699
Atomization energy at 298.15 K (kcal/mol): -1970.3261767531
Atomization enthalpy at 298.15 K (kcal/mol): -1982.181076781
Atomization free energy at 298.15 K (kcal/mol): -1813.7030678981