Molecule SMILES: O=C1CN2CCCC12
Rotational constants A, B, C (GHz): 3.77568, 1.96331, 1.57449
Dipole moment mu (Debye): 2.4646
Isotropic polarizability alpha (Bohr^3): 67.5
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 841.1656
Zero-point vibrational energy (Hartree): 0.143975
Internal energy at 0 K (Hartree): -363.866522
Internal energy at 298.15 K (Hartree): -363.859817
Enthalpy at 298.15 K (Hartree): -363.858873
Free energy at 298.15 K (Hartree): -363.897571
Heat capacity at 298.15 K (cal/mol K): 26.027
Atomization energy at 0 K (kcal/mol): -1653.481822437
Atomization energy at 298.15 K (kcal/mol): -1664.383536294
Atomization enthalpy at 298.15 K (kcal/mol): -1673.867079811
Atomization free energy at 298.15 K (kcal/mol): -1539.214943573