Molecule SMILES: CCCCN1CCC1=O
Rotational constants A, B, C (GHz): 3.72842, 0.69351, 0.62941
Dipole moment mu (Debye): 3.648
Isotropic polarizability alpha (Bohr^3): 85.55
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1860.0628
Zero-point vibrational energy (Hartree): 0.193881
Internal energy at 0 K (Hartree): -404.382529
Internal energy at 298.15 K (Hartree): -404.37242
Enthalpy at 298.15 K (Hartree): -404.371476
Free energy at 298.15 K (Hartree): -404.419097
Heat capacity at 298.15 K (cal/mol K): 35.717
Atomization energy at 0 K (kcal/mol): -2072.747568224
Atomization energy at 298.15 K (kcal/mol): -2085.956632674
Atomization enthalpy at 298.15 K (kcal/mol): -2098.404528707
Atomization free energy at 298.15 K (kcal/mol): -1926.0748695821