Molecule SMILES: CC1C2NC2C2(C)NC12
Rotational constants A, B, C (GHz): 2.75824, 1.60685, 1.26672
Dipole moment mu (Debye): 2.5608
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1088.9202
Zero-point vibrational energy (Hartree): 0.183942
Internal energy at 0 K (Hartree): -383.229029
Internal energy at 298.15 K (Hartree): -383.220752
Enthalpy at 298.15 K (Hartree): -383.219808
Free energy at 298.15 K (Hartree): -383.261232
Heat capacity at 298.15 K (cal/mol K): 33.314
Atomization energy at 0 K (kcal/mol): -1964.4966181431
Atomization energy at 298.15 K (kcal/mol): -1977.9667263371
Atomization enthalpy at 298.15 K (kcal/mol): -1989.821626365
Atomization free energy at 298.15 K (kcal/mol): -1821.718240355