Molecule SMILES: CN1C2C3C1C2(C)N3C
Rotational constants A, B, C (GHz): 3.13695, 1.46834, 1.20932
Dipole moment mu (Debye): 1.3702
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1120.0928
Zero-point vibrational energy (Hartree): 0.180667
Internal energy at 0 K (Hartree): -383.148824
Internal energy at 298.15 K (Hartree): -383.13996
Enthalpy at 298.15 K (Hartree): -383.139016
Free energy at 298.15 K (Hartree): -383.181623
Heat capacity at 298.15 K (cal/mol K): 34.489
Atomization energy at 0 K (kcal/mol): -1914.167258798
Atomization energy at 298.15 K (kcal/mol): -1927.269019209
Atomization enthalpy at 298.15 K (kcal/mol): -1939.123919237
Atomization free energy at 298.15 K (kcal/mol): -1771.762876374