Molecule SMILES: C1CN1CCCCC=O
Rotational constants A, B, C (GHz): 7.43184, 0.45266, 0.44652
Dipole moment mu (Debye): 2.5229
Isotropic polarizability alpha (Bohr^3): 85.32
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 2412.6431
Zero-point vibrational energy (Hartree): 0.192256
Internal energy at 0 K (Hartree): -404.327105
Internal energy at 298.15 K (Hartree): -404.316787
Enthalpy at 298.15 K (Hartree): -404.315843
Free energy at 298.15 K (Hartree): -404.364332
Heat capacity at 298.15 K (cal/mol K): 35.937
Atomization energy at 0 K (kcal/mol): -2037.9685094081
Atomization energy at 298.15 K (kcal/mol): -2051.046424477
Atomization enthalpy at 298.15 K (kcal/mol): -2063.49432051
Atomization free energy at 298.15 K (kcal/mol): -1891.7093391971