Molecule SMILES: O=C1CCC1NCC#N
Rotational constants A, B, C (GHz): 3.95059, 0.84554, 0.73588
Dipole moment mu (Debye): 5.5215
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1490.6799
Zero-point vibrational energy (Hartree): 0.135299
Internal energy at 0 K (Hartree): -418.009161
Internal energy at 298.15 K (Hartree): -418.000226
Enthalpy at 298.15 K (Hartree): -417.999282
Free energy at 298.15 K (Hartree): -418.043931
Heat capacity at 298.15 K (cal/mol K): 31.656
Atomization energy at 0 K (kcal/mol): -1690.536856396
Atomization energy at 298.15 K (kcal/mol): -1700.039225183
Atomization enthalpy at 298.15 K (kcal/mol): -1709.522141191
Atomization free energy at 298.15 K (kcal/mol): -1575.855194083