Molecule SMILES: O=C(C#N)C12CC1CN2
Rotational constants A, B, C (GHz): 2.98512, 1.39779, 1.05109
Dipole moment mu (Debye): 5.3462
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0837
HOMO-LUMO gap (Hartree): 0.1712
Electronic spatial extent r2 (Bohr^2): 1101.074
Zero-point vibrational energy (Hartree): 0.112714
Internal energy at 0 K (Hartree): -416.780754
Internal energy at 298.15 K (Hartree): -416.77282
Enthalpy at 298.15 K (Hartree): -416.771875
Free energy at 298.15 K (Hartree): -416.813825
Heat capacity at 298.15 K (cal/mol K): 29.023
Atomization energy at 0 K (kcal/mol): -1547.552028147
Atomization energy at 298.15 K (kcal/mol): -1555.905427955
Atomization enthalpy at 298.15 K (kcal/mol): -1564.201724444
Atomization free energy at 298.15 K (kcal/mol): -1445.175189815