Molecule SMILES: COCC1(CN1C)C#N
Rotational constants A, B, C (GHz): 1.91611, 1.5613, 1.0424
Dipole moment mu (Debye): 3.8425
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1217.6494
Zero-point vibrational energy (Hartree): 0.157305
Internal energy at 0 K (Hartree): -419.16871
Internal energy at 298.15 K (Hartree): -419.15874
Enthalpy at 298.15 K (Hartree): -419.157796
Free energy at 298.15 K (Hartree): -419.204107
Heat capacity at 298.15 K (cal/mol K): 35.104
Atomization energy at 0 K (kcal/mol): -1790.312669923
Atomization energy at 298.15 K (kcal/mol): -1800.942672383
Atomization enthalpy at 298.15 K (kcal/mol): -1811.611580401
Atomization free energy at 298.15 K (kcal/mol): -1662.6534939811