Molecule SMILES: CCN1CC1(CO)C#N
Rotational constants A, B, C (GHz): 2.15309, 1.23833, 0.91687
Dipole moment mu (Debye): 4.1009
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1329.405
Zero-point vibrational energy (Hartree): 0.157718
Internal energy at 0 K (Hartree): -419.182017
Internal energy at 298.15 K (Hartree): -419.172143
Enthalpy at 298.15 K (Hartree): -419.171199
Free energy at 298.15 K (Hartree): -419.216952
Heat capacity at 298.15 K (cal/mol K): 35.592
Atomization energy at 0 K (kcal/mol): -1798.662932186
Atomization energy at 298.15 K (kcal/mol): -1809.3531755101
Atomization enthalpy at 298.15 K (kcal/mol): -1820.022083528
Atomization free energy at 298.15 K (kcal/mol): -1670.713847086