Molecule SMILES: OC12CN(C1)C(C2)C#N
Rotational constants A, B, C (GHz): 3.72046, 1.23116, 1.14422
Dipole moment mu (Debye): 3.8031
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1084.2556
Zero-point vibrational energy (Hartree): 0.137708
Internal energy at 0 K (Hartree): -417.979949
Internal energy at 298.15 K (Hartree): -417.972423
Enthalpy at 298.15 K (Hartree): -417.971479
Free energy at 298.15 K (Hartree): -418.011767
Heat capacity at 298.15 K (cal/mol K): 29.746
Atomization energy at 0 K (kcal/mol): -1672.206063488
Atomization energy at 298.15 K (kcal/mol): -1682.5925924561
Atomization enthalpy at 298.15 K (kcal/mol): -1692.075508464
Atomization free energy at 298.15 K (kcal/mol): -1555.671994607