Molecule SMILES: CC1C(C2CN2)N1C
Rotational constants A, B, C (GHz): 3.31555, 1.4675, 1.22427
Dipole moment mu (Debye): 0.5532
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 1075.5529
Zero-point vibrational energy (Hartree): 0.176693
Internal energy at 0 K (Hartree): -345.120281
Internal energy at 298.15 K (Hartree): -345.111392
Enthalpy at 298.15 K (Hartree): -345.110448
Free energy at 298.15 K (Hartree): -345.153984
Heat capacity at 298.15 K (cal/mol K): 32.35
Atomization energy at 0 K (kcal/mol): -1800.104320359
Atomization energy at 298.15 K (kcal/mol): -1812.3012127921
Atomization enthalpy at 298.15 K (kcal/mol): -1823.563744324
Atomization free energy at 298.15 K (kcal/mol): -1667.394324476