Molecule SMILES: CC12CC3CN3CC1N2
Rotational constants A, B, C (GHz): 3.01654, 1.49798, 1.25428
Dipole moment mu (Debye): 0.9695
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1088.1868
Zero-point vibrational energy (Hartree): 0.1849
Internal energy at 0 K (Hartree): -383.226462
Internal energy at 298.15 K (Hartree): -383.218487
Enthalpy at 298.15 K (Hartree): -383.217543
Free energy at 298.15 K (Hartree): -383.258392
Heat capacity at 298.15 K (cal/mol K): 32.319
Atomization energy at 0 K (kcal/mol): -1962.8858025401
Atomization energy at 298.15 K (kcal/mol): -1976.545418452
Atomization enthalpy at 298.15 K (kcal/mol): -1988.40031848
Atomization free energy at 298.15 K (kcal/mol): -1819.9361147951