Molecule SMILES: c1cn(cc1O)CC#N
Rotational constants A, B, C (GHz): 4.01503, 0.9461, 0.86715
Dipole moment mu (Debye): 3.6027
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.203
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1306.3078
Zero-point vibrational energy (Hartree): 0.1131
Internal energy at 0 K (Hartree): -416.837759
Internal energy at 298.15 K (Hartree): -416.829418
Enthalpy at 298.15 K (Hartree): -416.828474
Free energy at 298.15 K (Hartree): -416.871683
Heat capacity at 298.15 K (cal/mol K): 30.313
Atomization energy at 0 K (kcal/mol): -1583.323178692
Atomization energy at 298.15 K (kcal/mol): -1591.421182337
Atomization enthalpy at 298.15 K (kcal/mol): -1599.718106335
Atomization free energy at 298.15 K (kcal/mol): -1481.481605537