Molecule SMILES: O=CCC1NCCC1=O
Rotational constants A, B, C (GHz): 2.97536, 1.04172, 0.82794
Dipole moment mu (Debye): 4.56
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1359.4707
Zero-point vibrational energy (Hartree): 0.14711
Internal energy at 0 K (Hartree): -439.109932
Internal energy at 298.15 K (Hartree): -439.101045
Enthalpy at 298.15 K (Hartree): -439.1001
Free energy at 298.15 K (Hartree): -439.145006
Heat capacity at 298.15 K (cal/mol K): 31.647
Atomization energy at 0 K (kcal/mol): -1765.6998844161
Atomization energy at 298.15 K (kcal/mol): -1776.120926379
Atomization enthalpy at 298.15 K (kcal/mol): -1786.196210883
Atomization free energy at 298.15 K (kcal/mol): -1644.5755872