Molecule SMILES: CC12NCC1C2(O)C#N
Rotational constants A, B, C (GHz): 2.68242, 1.51937, 1.2304
Dipole moment mu (Debye): 5.6617
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1050.7389
Zero-point vibrational energy (Hartree): 0.135634
Internal energy at 0 K (Hartree): -417.971003
Internal energy at 298.15 K (Hartree): -417.962596
Enthalpy at 298.15 K (Hartree): -417.961651
Free energy at 298.15 K (Hartree): -418.003554
Heat capacity at 298.15 K (cal/mol K): 32.23
Atomization energy at 0 K (kcal/mol): -1666.592367974
Atomization energy at 298.15 K (kcal/mol): -1676.4260615131
Atomization enthalpy at 298.15 K (kcal/mol): -1685.908350012
Atomization free energy at 298.15 K (kcal/mol): -1550.51826319