Molecule SMILES: O=C(C#N)C1CCN1
Rotational constants A, B, C (GHz): 4.27759, 1.47895, 1.23182
Dipole moment mu (Debye): 2.7962
Isotropic polarizability alpha (Bohr^3): 63.38
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0914
HOMO-LUMO gap (Hartree): 0.1594
Electronic spatial extent r2 (Bohr^2): 952.3364
Zero-point vibrational energy (Hartree): 0.1075
Internal energy at 0 K (Hartree): -378.712561
Internal energy at 298.15 K (Hartree): -378.704992
Enthalpy at 298.15 K (Hartree): -378.704048
Free energy at 298.15 K (Hartree): -378.745201
Heat capacity at 298.15 K (cal/mol K): 26.289
Atomization energy at 0 K (kcal/mol): -1408.608357858
Atomization energy at 298.15 K (kcal/mol): -1416.3016181981
Atomization enthalpy at 298.15 K (kcal/mol): -1424.0061737
Atomization free energy at 298.15 K (kcal/mol): -1315.088181552