Molecule SMILES: CN1CCNCC1=O
Rotational constants A, B, C (GHz): 3.06076, 2.08802, 1.314
Dipole moment mu (Debye): 3.604
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 936.5267
Zero-point vibrational energy (Hartree): 0.156532
Internal energy at 0 K (Hartree): -381.152584
Internal energy at 298.15 K (Hartree): -381.144785
Enthalpy at 298.15 K (Hartree): -381.143841
Free energy at 298.15 K (Hartree): -381.184767
Heat capacity at 298.15 K (cal/mol K): 28.794
Atomization energy at 0 K (kcal/mol): -1684.041510737
Atomization energy at 298.15 K (kcal/mol): -1695.144654983
Atomization enthalpy at 298.15 K (kcal/mol): -1705.221194505
Atomization free energy at 298.15 K (kcal/mol): -1563.492639274