Molecule SMILES: CC(=NC)N1CCC1=O
Rotational constants A, B, C (GHz): 3.17876, 1.14332, 0.85901
Dipole moment mu (Debye): 1.5134
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1350.928
Zero-point vibrational energy (Hartree): 0.157843
Internal energy at 0 K (Hartree): -419.243203
Internal energy at 298.15 K (Hartree): -419.233394
Enthalpy at 298.15 K (Hartree): -419.23245
Free energy at 298.15 K (Hartree): -419.27923
Heat capacity at 298.15 K (cal/mol K): 34.057
Atomization energy at 0 K (kcal/mol): -1837.05769786
Atomization energy at 298.15 K (kcal/mol): -1847.788729269
Atomization enthalpy at 298.15 K (kcal/mol): -1858.457637287
Atomization free energy at 298.15 K (kcal/mol): -1709.793852588