Molecule SMILES: CCCCC1CNC1=O
Rotational constants A, B, C (GHz): 3.56271, 0.74283, 0.64651
Dipole moment mu (Debye): 3.4107
Isotropic polarizability alpha (Bohr^3): 83.92
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1788.3443
Zero-point vibrational energy (Hartree): 0.193888
Internal energy at 0 K (Hartree): -404.383001
Internal energy at 298.15 K (Hartree): -404.372873
Enthalpy at 298.15 K (Hartree): -404.371929
Free energy at 298.15 K (Hartree): -404.419129
Heat capacity at 298.15 K (cal/mol K): 36.169
Atomization energy at 0 K (kcal/mol): -2073.043752472
Atomization energy at 298.15 K (kcal/mol): -2086.2408942511
Atomization enthalpy at 298.15 K (kcal/mol): -2098.688790284
Atomization free energy at 298.15 K (kcal/mol): -1926.0949498701