Molecule SMILES: O=C1CNC1CCC#N
Rotational constants A, B, C (GHz): 4.09865, 0.74691, 0.66636
Dipole moment mu (Debye): 5.3154
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1608.8604
Zero-point vibrational energy (Hartree): 0.135518
Internal energy at 0 K (Hartree): -418.014847
Internal energy at 298.15 K (Hartree): -418.005902
Enthalpy at 298.15 K (Hartree): -418.004958
Free energy at 298.15 K (Hartree): -418.049797
Heat capacity at 298.15 K (cal/mol K): 31.525
Atomization energy at 0 K (kcal/mol): -1694.10487257
Atomization energy at 298.15 K (kcal/mol): -1703.600966267
Atomization enthalpy at 298.15 K (kcal/mol): -1713.083882275
Atomization free energy at 298.15 K (kcal/mol): -1579.5361618771