Molecule SMILES: OC1CCNCC1=O
Rotational constants A, B, C (GHz): 3.05018, 2.06613, 1.33051
Dipole moment mu (Debye): 3.5014
Isotropic polarizability alpha (Bohr^3): 64.45
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 909.6045
Zero-point vibrational energy (Hartree): 0.143881
Internal energy at 0 K (Hartree): -401.017349
Internal energy at 298.15 K (Hartree): -401.010037
Enthalpy at 298.15 K (Hartree): -401.009093
Free energy at 298.15 K (Hartree): -401.048792
Heat capacity at 298.15 K (cal/mol K): 28.174
Atomization energy at 0 K (kcal/mol): -1611.4512696171
Atomization energy at 298.15 K (kcal/mol): -1621.971458002
Atomization enthalpy at 298.15 K (kcal/mol): -1631.455001519
Atomization free energy at 298.15 K (kcal/mol): -1497.175605627