Molecule SMILES: OC1CCCNCC1=O
Rotational constants A, B, C (GHz): 2.3502, 1.49505, 1.00729
Dipole moment mu (Debye): 2.6429
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 1195.1108
Zero-point vibrational energy (Hartree): 0.172464
Internal energy at 0 K (Hartree): -440.304751
Internal energy at 298.15 K (Hartree): -440.296234
Enthalpy at 298.15 K (Hartree): -440.29529
Free energy at 298.15 K (Hartree): -440.337954
Heat capacity at 298.15 K (cal/mol K): 33.172
Atomization energy at 0 K (kcal/mol): -1887.6079403731
Atomization energy at 298.15 K (kcal/mol): -1900.038266154
Atomization enthalpy at 298.15 K (kcal/mol): -1911.300170177
Atomization free energy at 298.15 K (kcal/mol): -1751.938612046