Molecule SMILES: OC12CN3C(C13)C2C#N
Rotational constants A, B, C (GHz): 2.69374, 1.66086, 1.34882
Dipole moment mu (Debye): 2.8869
Isotropic polarizability alpha (Bohr^3): 68.4
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 954.7798
Zero-point vibrational energy (Hartree): 0.112924
Internal energy at 0 K (Hartree): -416.745449
Internal energy at 298.15 K (Hartree): -416.738126
Enthalpy at 298.15 K (Hartree): -416.737182
Free energy at 298.15 K (Hartree): -416.777162
Heat capacity at 298.15 K (cal/mol K): 28.269
Atomization energy at 0 K (kcal/mol): -1525.397822902
Atomization energy at 298.15 K (kcal/mol): -1534.1346307091
Atomization enthalpy at 298.15 K (kcal/mol): -1542.431554707
Atomization free energy at 298.15 K (kcal/mol): -1422.168827348