Molecule SMILES: CN1C2C3(C)NC3C12C
Rotational constants A, B, C (GHz): 2.4214, 1.56159, 1.25879
Dipole moment mu (Debye): 2.2265
Isotropic polarizability alpha (Bohr^3): 83.98
HOMO energy (Hartree): -0.1941
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1134.5025
Zero-point vibrational energy (Hartree): 0.180428
Internal energy at 0 K (Hartree): -383.169343
Internal energy at 298.15 K (Hartree): -383.160047
Enthalpy at 298.15 K (Hartree): -383.159102
Free energy at 298.15 K (Hartree): -383.202628
Heat capacity at 298.15 K (cal/mol K): 35.89
Atomization energy at 0 K (kcal/mol): -1927.043115969
Atomization energy at 298.15 K (kcal/mol): -1939.8737924921
Atomization enthalpy at 298.15 K (kcal/mol): -1951.728065011
Atomization free energy at 298.15 K (kcal/mol): -1784.943702919