Molecule SMILES: C1CNC(=C1C=O)C#N
Rotational constants A, B, C (GHz): 2.04102, 1.6028, 0.91094
Dipole moment mu (Debye): 5.0863
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0809
HOMO-LUMO gap (Hartree): 0.1534
Electronic spatial extent r2 (Bohr^2): 1197.2637
Zero-point vibrational energy (Hartree): 0.113764
Internal energy at 0 K (Hartree): -416.845652
Internal energy at 298.15 K (Hartree): -416.837495
Enthalpy at 298.15 K (Hartree): -416.836551
Free energy at 298.15 K (Hartree): -416.878787
Heat capacity at 298.15 K (cal/mol K): 29.231
Atomization energy at 0 K (kcal/mol): -1588.276107229
Atomization energy at 298.15 K (kcal/mol): -1596.48957253
Atomization enthalpy at 298.15 K (kcal/mol): -1604.786496528
Atomization free energy at 298.15 K (kcal/mol): -1485.939429473