Molecule SMILES: O=C1NCCCC2CC12
Rotational constants A, B, C (GHz): 2.20844, 1.85231, 1.1853
Dipole moment mu (Debye): 3.784
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1083.5626
Zero-point vibrational energy (Hartree): 0.174205
Internal energy at 0 K (Hartree): -403.181708
Internal energy at 298.15 K (Hartree): -403.173818
Enthalpy at 298.15 K (Hartree): -403.172874
Free energy at 298.15 K (Hartree): -403.214036
Heat capacity at 298.15 K (cal/mol K): 31.493
Atomization energy at 0 K (kcal/mol): -1947.073203249
Atomization energy at 298.15 K (kcal/mol): -1959.897604682
Atomization enthalpy at 298.15 K (kcal/mol): -1971.159508705
Atomization free energy at 298.15 K (kcal/mol): -1811.110828219