Molecule SMILES: CCCC(CC)C(N)=O
Rotational constants A, B, C (GHz): 2.18675, 0.93575, 0.80526
Dipole moment mu (Debye): 3.3538
Isotropic polarizability alpha (Bohr^3): 85.94
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1606.7298
Zero-point vibrational energy (Hartree): 0.215587
Internal energy at 0 K (Hartree): -405.599373
Internal energy at 298.15 K (Hartree): -405.587598
Enthalpy at 298.15 K (Hartree): -405.586654
Free energy at 298.15 K (Hartree): -405.637419
Heat capacity at 298.15 K (cal/mol K): 41.323
Atomization energy at 0 K (kcal/mol): -2208.4765099061
Atomization energy at 298.15 K (kcal/mol): -2222.4172498501
Atomization enthalpy at 298.15 K (kcal/mol): -2236.051137893
Atomization free energy at 298.15 K (kcal/mol): -2049.3603077941