Molecule SMILES: CN1C2CN3CC1C23
Rotational constants A, B, C (GHz): 3.58773, 2.35849, 2.07569
Dipole moment mu (Debye): 1.1558
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.1925
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 753.3009
Zero-point vibrational energy (Hartree): 0.155902
Internal energy at 0 K (Hartree): -343.900969
Internal energy at 298.15 K (Hartree): -343.894558
Enthalpy at 298.15 K (Hartree): -343.893614
Free energy at 298.15 K (Hartree): -343.931105
Heat capacity at 298.15 K (cal/mol K): 25.968
Atomization energy at 0 K (kcal/mol): -1662.826686465
Atomization energy at 298.15 K (kcal/mol): -1674.801440712
Atomization enthalpy at 298.15 K (kcal/mol): -1684.877980234
Atomization free energy at 298.15 K (kcal/mol): -1541.249327751