Molecule SMILES: OC12CN(C1)C2C#N
Rotational constants A, B, C (GHz): 3.59052, 1.88932, 1.5424
Dipole moment mu (Debye): 4.9857
Isotropic polarizability alpha (Bohr^3): 62.71
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 824.1169
Zero-point vibrational energy (Hartree): 0.107675
Internal energy at 0 K (Hartree): -378.64973
Internal energy at 298.15 K (Hartree): -378.642856
Enthalpy at 298.15 K (Hartree): -378.641912
Free energy at 298.15 K (Hartree): -378.680703
Heat capacity at 298.15 K (cal/mol K): 25.975
Atomization energy at 0 K (kcal/mol): -1369.181339879
Atomization energy at 298.15 K (kcal/mol): -1377.3107189741
Atomization enthalpy at 298.15 K (kcal/mol): -1385.015274476
Atomization free energy at 298.15 K (kcal/mol): -1274.61510607