Molecule SMILES: CC12NC1C1(C)NC21C
Rotational constants A, B, C (GHz): 2.36246, 1.63667, 1.28252
Dipole moment mu (Debye): 3.0876
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.1899
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1113.8807
Zero-point vibrational energy (Hartree): 0.180579
Internal energy at 0 K (Hartree): -383.179506
Internal energy at 298.15 K (Hartree): -383.170219
Enthalpy at 298.15 K (Hartree): -383.169275
Free energy at 298.15 K (Hartree): -383.212641
Heat capacity at 298.15 K (cal/mol K): 36.183
Atomization energy at 0 K (kcal/mol): -1933.420489936
Atomization energy at 298.15 K (kcal/mol): -1946.25681404
Atomization enthalpy at 298.15 K (kcal/mol): -1958.111714068
Atomization free energy at 298.15 K (kcal/mol): -1791.2269505361