Molecule SMILES: O=C1CCC11NC1C#N
Rotational constants A, B, C (GHz): 2.74421, 1.36518, 1.09558
Dipole moment mu (Debye): 6.9288
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1106.3748
Zero-point vibrational energy (Hartree): 0.11193
Internal energy at 0 K (Hartree): -416.791767
Internal energy at 298.15 K (Hartree): -416.783657
Enthalpy at 298.15 K (Hartree): -416.782713
Free energy at 298.15 K (Hartree): -416.82508
Heat capacity at 298.15 K (cal/mol K): 29.479
Atomization energy at 0 K (kcal/mol): -1554.462784764
Atomization energy at 298.15 K (kcal/mol): -1562.7057429881
Atomization enthalpy at 298.15 K (kcal/mol): -1571.002666986
Atomization free energy at 298.15 K (kcal/mol): -1452.23780361