Molecule SMILES: O=CCNC1CCC1=O
Rotational constants A, B, C (GHz): 3.96044, 0.79459, 0.6964
Dipole moment mu (Debye): 4.5676
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1576.7084
Zero-point vibrational energy (Hartree): 0.145368
Internal energy at 0 K (Hartree): -439.081572
Internal energy at 298.15 K (Hartree): -439.072222
Enthalpy at 298.15 K (Hartree): -439.071278
Free energy at 298.15 K (Hartree): -439.117255
Heat capacity at 298.15 K (cal/mol K): 32.675
Atomization energy at 0 K (kcal/mol): -1747.903729176
Atomization energy at 298.15 K (kcal/mol): -1758.034234472
Atomization enthalpy at 298.15 K (kcal/mol): -1768.110146485
Atomization free energy at 298.15 K (kcal/mol): -1627.1615849411