Molecule SMILES: CCCCN1CC(=O)C1
Rotational constants A, B, C (GHz): 6.18705, 0.58098, 0.5502
Dipole moment mu (Debye): 2.7576
Isotropic polarizability alpha (Bohr^3): 84.88
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 2032.767
Zero-point vibrational energy (Hartree): 0.192213
Internal energy at 0 K (Hartree): -404.344473
Internal energy at 298.15 K (Hartree): -404.334446
Enthalpy at 298.15 K (Hartree): -404.333502
Free energy at 298.15 K (Hartree): -404.380458
Heat capacity at 298.15 K (cal/mol K): 36.071
Atomization energy at 0 K (kcal/mol): -2048.86708572
Atomization energy at 298.15 K (kcal/mol): -2062.1276059081
Atomization enthalpy at 298.15 K (kcal/mol): -2074.575501941
Atomization free energy at 298.15 K (kcal/mol): -1901.828549331