Molecule SMILES: CN1C2CCC3NC3C12
Rotational constants A, B, C (GHz): 2.59871, 1.67859, 1.39898
Dipole moment mu (Debye): 2.2764
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1033.767
Zero-point vibrational energy (Hartree): 0.185626
Internal energy at 0 K (Hartree): -383.221316
Internal energy at 298.15 K (Hartree): -383.213495
Enthalpy at 298.15 K (Hartree): -383.21255
Free energy at 298.15 K (Hartree): -383.253201
Heat capacity at 298.15 K (cal/mol K): 31.7
Atomization energy at 0 K (kcal/mol): -1959.656641226
Atomization energy at 298.15 K (kcal/mol): -1973.4128935241
Atomization enthalpy at 298.15 K (kcal/mol): -1985.267166043
Atomization free energy at 298.15 K (kcal/mol): -1816.678715576