Molecule SMILES: O=C1C2CC(N2)C1C#N
Rotational constants A, B, C (GHz): 2.71837, 1.64061, 1.25227
Dipole moment mu (Debye): 6.5025
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 989.2337
Zero-point vibrational energy (Hartree): 0.114616
Internal energy at 0 K (Hartree): -416.798683
Internal energy at 298.15 K (Hartree): -416.791628
Enthalpy at 298.15 K (Hartree): -416.790684
Free energy at 298.15 K (Hartree): -416.830416
Heat capacity at 298.15 K (cal/mol K): 27.036
Atomization energy at 0 K (kcal/mol): -1558.802637008
Atomization energy at 298.15 K (kcal/mol): -1567.7076172271
Atomization enthalpy at 298.15 K (kcal/mol): -1576.004541225
Atomization free energy at 298.15 K (kcal/mol): -1455.5861916341