Molecule SMILES: Cc1coc(c1N)C#N
Rotational constants A, B, C (GHz): 3.36246, 1.28103, 0.93384
Dipole moment mu (Debye): 5.7421
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 1188.1057
Zero-point vibrational energy (Hartree): 0.113375
Internal energy at 0 K (Hartree): -416.856281
Internal energy at 298.15 K (Hartree): -416.847815
Enthalpy at 298.15 K (Hartree): -416.846871
Free energy at 298.15 K (Hartree): -416.88932
Heat capacity at 298.15 K (cal/mol K): 30.995
Atomization energy at 0 K (kcal/mol): -1594.9459003901
Atomization energy at 298.15 K (kcal/mol): -1602.9654654101
Atomization enthalpy at 298.15 K (kcal/mol): -1611.262389408
Atomization free energy at 298.15 K (kcal/mol): -1492.54898177