Molecule SMILES: C1C(CN1C=O)C#N
Rotational constants A, B, C (GHz): 6.26288, 1.08433, 1.02493
Dipole moment mu (Debye): 3.4926
Isotropic polarizability alpha (Bohr^3): 64.83
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1095.8814
Zero-point vibrational energy (Hartree): 0.107768
Internal energy at 0 K (Hartree): -378.739148
Internal energy at 298.15 K (Hartree): -378.731495
Enthalpy at 298.15 K (Hartree): -378.730551
Free energy at 298.15 K (Hartree): -378.772595
Heat capacity at 298.15 K (cal/mol K): 25.888
Atomization energy at 0 K (kcal/mol): -1425.291939641
Atomization energy at 298.15 K (kcal/mol): -1432.932489225
Atomization enthalpy at 298.15 K (kcal/mol): -1440.637044727
Atomization free energy at 298.15 K (kcal/mol): -1332.2781630981