Molecule SMILES: CCN1CC11CNC1=O
Rotational constants A, B, C (GHz): 3.47024, 1.0204, 0.91355
Dipole moment mu (Debye): 4.5372
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1344.6671
Zero-point vibrational energy (Hartree): 0.158559
Internal energy at 0 K (Hartree): -419.194614
Internal energy at 298.15 K (Hartree): -419.18546
Enthalpy at 298.15 K (Hartree): -419.184516
Free energy at 298.15 K (Hartree): -419.228867
Heat capacity at 298.15 K (cal/mol K): 33.348
Atomization energy at 0 K (kcal/mol): -1806.567663059
Atomization energy at 298.15 K (kcal/mol): -1817.709712863
Atomization enthalpy at 298.15 K (kcal/mol): -1828.378620881
Atomization free energy at 298.15 K (kcal/mol): -1678.190616821