Molecule SMILES: C1C2C3CN3C3(CC3)C12
Rotational constants A, B, C (GHz): 2.72326, 1.80662, 1.40169
Dipole moment mu (Debye): 1.391
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 997.7851
Zero-point vibrational energy (Hartree): 0.17296
Internal energy at 0 K (Hartree): -365.958373
Internal energy at 298.15 K (Hartree): -365.951212
Enthalpy at 298.15 K (Hartree): -365.950267
Free energy at 298.15 K (Hartree): -365.989553
Heat capacity at 298.15 K (cal/mol K): 30.304
Atomization energy at 0 K (kcal/mol): -1943.604333497
Atomization energy at 298.15 K (kcal/mol): -1956.8868165
Atomization enthalpy at 298.15 K (kcal/mol): -1968.148093014
Atomization free energy at 298.15 K (kcal/mol): -1807.1776018071