Molecule SMILES: O=C1CN2C(C#N)C12
Rotational constants A, B, C (GHz): 3.61506, 1.88569, 1.5971
Dipole moment mu (Debye): 3.2112
Isotropic polarizability alpha (Bohr^3): 59.46
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 789.7597
Zero-point vibrational energy (Hartree): 0.083804
Internal energy at 0 K (Hartree): -377.493242
Internal energy at 298.15 K (Hartree): -377.486763
Enthalpy at 298.15 K (Hartree): -377.485819
Free energy at 298.15 K (Hartree): -377.524113
Heat capacity at 298.15 K (cal/mol K): 23.804
Atomization energy at 0 K (kcal/mol): -1271.326331401
Atomization energy at 298.15 K (kcal/mol): -1277.926471063
Atomization enthalpy at 298.15 K (kcal/mol): -1284.445034555
Atomization free energy at 298.15 K (kcal/mol): -1190.067053446