Molecule SMILES: CCCCC1NCC1=O
Rotational constants A, B, C (GHz): 4.13945, 0.65272, 0.58825
Dipole moment mu (Debye): 2.501
Isotropic polarizability alpha (Bohr^3): 84.49
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1934.8788
Zero-point vibrational energy (Hartree): 0.192944
Internal energy at 0 K (Hartree): -404.350779
Internal energy at 298.15 K (Hartree): -404.340659
Enthalpy at 298.15 K (Hartree): -404.339714
Free energy at 298.15 K (Hartree): -404.387026
Heat capacity at 298.15 K (cal/mol K): 36.258
Atomization energy at 0 K (kcal/mol): -2052.824157474
Atomization energy at 298.15 K (kcal/mol): -2066.0263193251
Atomization enthalpy at 298.15 K (kcal/mol): -2078.473587849
Atomization free energy at 298.15 K (kcal/mol): -1905.9500284431