Molecule SMILES: C1NC1C1CN1
Rotational constants A, B, C (GHz): 8.59504, 2.64585, 2.63113
Dipole moment mu (Debye): 2.8886
Isotropic polarizability alpha (Bohr^3): 53.03
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 550.0663
Zero-point vibrational energy (Hartree): 0.121976
Internal energy at 0 K (Hartree): -266.553159
Internal energy at 298.15 K (Hartree): -266.547497
Enthalpy at 298.15 K (Hartree): -266.546553
Free energy at 298.15 K (Hartree): -266.582241
Heat capacity at 298.15 K (cal/mol K): 20.774
Atomization energy at 0 K (kcal/mol): -1252.611502985
Atomization energy at 298.15 K (kcal/mol): -1261.500795479
Atomization enthalpy at 298.15 K (kcal/mol): -1269.206605999
Atomization free energy at 298.15 K (kcal/mol): -1161.997948367