Molecule SMILES: O=C(C#N)C1C2CN1C2
Rotational constants A, B, C (GHz): 3.55513, 1.2284, 1.05317
Dipole moment mu (Debye): 4.3887
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0971
HOMO-LUMO gap (Hartree): 0.1625
Electronic spatial extent r2 (Bohr^2): 1118.388
Zero-point vibrational energy (Hartree): 0.112933
Internal energy at 0 K (Hartree): -416.731127
Internal energy at 298.15 K (Hartree): -416.723526
Enthalpy at 298.15 K (Hartree): -416.722581
Free energy at 298.15 K (Hartree): -416.764433
Heat capacity at 298.15 K (cal/mol K): 27.644
Atomization energy at 0 K (kcal/mol): -1516.4106390041
Atomization energy at 298.15 K (kcal/mol): -1524.972999309
Atomization enthalpy at 298.15 K (kcal/mol): -1533.269295798
Atomization free energy at 298.15 K (kcal/mol): -1414.181265287