Molecule SMILES: CC1NC1C1C2CN1C2
Rotational constants A, B, C (GHz): 3.47808, 1.21399, 1.11256
Dipole moment mu (Debye): 2.4467
Isotropic polarizability alpha (Bohr^3): 83.89
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 1194.6797
Zero-point vibrational energy (Hartree): 0.184584
Internal energy at 0 K (Hartree): -383.157345
Internal energy at 298.15 K (Hartree): -383.149336
Enthalpy at 298.15 K (Hartree): -383.148392
Free energy at 298.15 K (Hartree): -383.190141
Heat capacity at 298.15 K (cal/mol K): 31.681
Atomization energy at 0 K (kcal/mol): -1919.5142629871
Atomization energy at 298.15 K (kcal/mol): -1933.1525435931
Atomization enthalpy at 298.15 K (kcal/mol): -1945.007443621
Atomization free energy at 298.15 K (kcal/mol): -1777.107998036