Molecule SMILES: O=C1CNC11CC1C#N
Rotational constants A, B, C (GHz): 2.71249, 1.38487, 1.11744
Dipole moment mu (Debye): 5.1621
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1090.9173
Zero-point vibrational energy (Hartree): 0.112124
Internal energy at 0 K (Hartree): -416.793681
Internal energy at 298.15 K (Hartree): -416.78558
Enthalpy at 298.15 K (Hartree): -416.784636
Free energy at 298.15 K (Hartree): -416.826841
Heat capacity at 298.15 K (cal/mol K): 29.591
Atomization energy at 0 K (kcal/mol): -1555.66383699
Atomization energy at 298.15 K (kcal/mol): -1563.912442795
Atomization enthalpy at 298.15 K (kcal/mol): -1572.209366793
Atomization free energy at 298.15 K (kcal/mol): -1453.342846959