Molecule SMILES: CN(CCCCO)C=O
Rotational constants A, B, C (GHz): 5.06723, 0.49684, 0.47923
Dipole moment mu (Debye): 3.8623
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 2269.8937
Zero-point vibrational energy (Hartree): 0.192428
Internal energy at 0 K (Hartree): -441.505753
Internal energy at 298.15 K (Hartree): -441.494533
Enthalpy at 298.15 K (Hartree): -441.493589
Free energy at 298.15 K (Hartree): -441.543782
Heat capacity at 298.15 K (cal/mol K): 38.211
Atomization energy at 0 K (kcal/mol): -2013.3958844771
Atomization energy at 298.15 K (kcal/mol): -2025.907158919
Atomization enthalpy at 298.15 K (kcal/mol): -2038.355054952
Atomization free energy at 298.15 K (kcal/mol): -1867.3839528121