Molecule SMILES: OCCN1CC1CC#N
Rotational constants A, B, C (GHz): 2.63, 0.93032, 0.76706
Dipole moment mu (Debye): 5.0013
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1493.8567
Zero-point vibrational energy (Hartree): 0.158805
Internal energy at 0 K (Hartree): -419.181576
Internal energy at 298.15 K (Hartree): -419.172122
Enthalpy at 298.15 K (Hartree): -419.171178
Free energy at 298.15 K (Hartree): -419.217083
Heat capacity at 298.15 K (cal/mol K): 33.942
Atomization energy at 0 K (kcal/mol): -1798.386200717
Atomization energy at 298.15 K (kcal/mol): -1809.3399978211
Atomization enthalpy at 298.15 K (kcal/mol): -1820.008905839
Atomization free energy at 298.15 K (kcal/mol): -1670.7960507651