Molecule SMILES: CCCCC1NC1C=O
Rotational constants A, B, C (GHz): 4.22193, 0.58151, 0.53823
Dipole moment mu (Debye): 3.2502
Isotropic polarizability alpha (Bohr^3): 85.37
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 2088.5623
Zero-point vibrational energy (Hartree): 0.192581
Internal energy at 0 K (Hartree): -404.340298
Internal energy at 298.15 K (Hartree): -404.329912
Enthalpy at 298.15 K (Hartree): -404.328968
Free energy at 298.15 K (Hartree): -404.376993
Heat capacity at 298.15 K (cal/mol K): 36.799
Atomization energy at 0 K (kcal/mol): -2046.2472356451
Atomization energy at 298.15 K (kcal/mol): -2059.282480102
Atomization enthalpy at 298.15 K (kcal/mol): -2071.730376135
Atomization free energy at 298.15 K (kcal/mol): -1899.6542306461