Molecule SMILES: CC1NC1C1NC1C
Rotational constants A, B, C (GHz): 4.27133, 1.21897, 1.04601
Dipole moment mu (Debye): 0.0036
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1192.6733
Zero-point vibrational energy (Hartree): 0.177213
Internal energy at 0 K (Hartree): -345.136283
Internal energy at 298.15 K (Hartree): -345.127462
Enthalpy at 298.15 K (Hartree): -345.126518
Free energy at 298.15 K (Hartree): -345.170236
Heat capacity at 298.15 K (cal/mol K): 32.418
Atomization energy at 0 K (kcal/mol): -1810.145719377
Atomization energy at 298.15 K (kcal/mol): -1822.385282422
Atomization enthalpy at 298.15 K (kcal/mol): -1833.647813954
Atomization free energy at 298.15 K (kcal/mol): -1677.592600744