Molecule SMILES: c1conc1NC2CC2
Rotational constants A, B, C (GHz): 5.40168, 0.93682, 0.82496
Dipole moment mu (Debye): 3.2957
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1356.5318
Zero-point vibrational energy (Hartree): 0.137384
Internal energy at 0 K (Hartree): -417.979963
Internal energy at 298.15 K (Hartree): -417.972182
Enthalpy at 298.15 K (Hartree): -417.971237
Free energy at 298.15 K (Hartree): -418.013166
Heat capacity at 298.15 K (cal/mol K): 29.317
Atomization energy at 0 K (kcal/mol): -1672.214848614
Atomization energy at 298.15 K (kcal/mol): -1682.441362787
Atomization enthalpy at 298.15 K (kcal/mol): -1691.923651286
Atomization free energy at 298.15 K (kcal/mol): -1556.549879698