Molecule SMILES: NC1C2(O)CC1(C2)C#N
Rotational constants A, B, C (GHz): 3.01699, 1.302, 1.07562
Dipole moment mu (Debye): 5.2347
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1123.5823
Zero-point vibrational energy (Hartree): 0.136383
Internal energy at 0 K (Hartree): -417.965559
Internal energy at 298.15 K (Hartree): -417.957054
Enthalpy at 298.15 K (Hartree): -417.95611
Free energy at 298.15 K (Hartree): -417.998381
Heat capacity at 298.15 K (cal/mol K): 32.588
Atomization energy at 0 K (kcal/mol): -1663.176208978
Atomization energy at 298.15 K (kcal/mol): -1672.948406635
Atomization enthalpy at 298.15 K (kcal/mol): -1682.431322643
Atomization free energy at 298.15 K (kcal/mol): -1547.272159133