Molecule SMILES: CCCCC(C)C(N)=O
Rotational constants A, B, C (GHz): 3.35296, 0.63054, 0.59692
Dipole moment mu (Debye): 3.3796
Isotropic polarizability alpha (Bohr^3): 86.93
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 2000.756
Zero-point vibrational energy (Hartree): 0.21527
Internal energy at 0 K (Hartree): -405.601518
Internal energy at 298.15 K (Hartree): -405.589587
Enthalpy at 298.15 K (Hartree): -405.588643
Free energy at 298.15 K (Hartree): -405.640639
Heat capacity at 298.15 K (cal/mol K): 41.407
Atomization energy at 0 K (kcal/mol): -2209.8225167111
Atomization energy at 298.15 K (kcal/mol): -2223.6653652511
Atomization enthalpy at 298.15 K (kcal/mol): -2237.299253294
Atomization free energy at 298.15 K (kcal/mol): -2051.3808867741