Molecule SMILES: NC12CCC1C2(O)C#N
Rotational constants A, B, C (GHz): 2.70184, 1.50596, 1.2166
Dipole moment mu (Debye): 4.3825
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1056.5121
Zero-point vibrational energy (Hartree): 0.135713
Internal energy at 0 K (Hartree): -417.978466
Internal energy at 298.15 K (Hartree): -417.969844
Enthalpy at 298.15 K (Hartree): -417.968899
Free energy at 298.15 K (Hartree): -418.011135
Heat capacity at 298.15 K (cal/mol K): 33.11
Atomization energy at 0 K (kcal/mol): -1671.2754676411
Atomization energy at 298.15 K (kcal/mol): -1680.9742467451
Atomization enthalpy at 298.15 K (kcal/mol): -1690.456535244
Atomization free energy at 298.15 K (kcal/mol): -1555.2754089191