Molecule SMILES: CCC1CCNCC1=O
Rotational constants A, B, C (GHz): 2.75278, 1.23579, 0.93172
Dipole moment mu (Debye): 3.1647
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1326.4057
Zero-point vibrational energy (Hartree): 0.195611
Internal energy at 0 K (Hartree): -404.377122
Internal energy at 298.15 K (Hartree): -404.367976
Enthalpy at 298.15 K (Hartree): -404.367032
Free energy at 298.15 K (Hartree): -404.411073
Heat capacity at 298.15 K (cal/mol K): 34.732
Atomization energy at 0 K (kcal/mol): -2069.354627061
Atomization energy at 298.15 K (kcal/mol): -2083.1679826781
Atomization enthalpy at 298.15 K (kcal/mol): -2095.615878711
Atomization free energy at 298.15 K (kcal/mol): -1921.0397373661