Molecule SMILES: O=C1C(C#N)C2CCN12
Rotational constants A, B, C (GHz): 2.55597, 1.63567, 1.23043
Dipole moment mu (Debye): 4.5836
Isotropic polarizability alpha (Bohr^3): 69.72
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1008.6017
Zero-point vibrational energy (Hartree): 0.113855
Internal energy at 0 K (Hartree): -416.804982
Internal energy at 298.15 K (Hartree): -416.797535
Enthalpy at 298.15 K (Hartree): -416.796591
Free energy at 298.15 K (Hartree): -416.837358
Heat capacity at 298.15 K (cal/mol K): 27.477
Atomization energy at 0 K (kcal/mol): -1562.755316199
Atomization energy at 298.15 K (kcal/mol): -1571.4143128901
Atomization enthalpy at 298.15 K (kcal/mol): -1579.711236888
Atomization free energy at 298.15 K (kcal/mol): -1459.942359112