Molecule SMILES: NC1=CC(=O)C2CC1N2
Rotational constants A, B, C (GHz): 2.62543, 1.71943, 1.23083
Dipole moment mu (Debye): 5.845
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 1016.8321
Zero-point vibrational energy (Hartree): 0.139119
Internal energy at 0 K (Hartree): -418.008489
Internal energy at 298.15 K (Hartree): -418.001216
Enthalpy at 298.15 K (Hartree): -418.000272
Free energy at 298.15 K (Hartree): -418.039875
Heat capacity at 298.15 K (cal/mol K): 29.5
Atomization energy at 0 K (kcal/mol): -1690.115170348
Atomization energy at 298.15 K (kcal/mol): -1700.660459093
Atomization enthalpy at 298.15 K (kcal/mol): -1710.143375101
Atomization free energy at 298.15 K (kcal/mol): -1573.310017579