Molecule SMILES: OCC(=O)C(=N)N1CC1
Rotational constants A, B, C (GHz): 3.72046, 1.02443, 0.82914
Dipole moment mu (Debye): 4.1756
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.07
HOMO-LUMO gap (Hartree): 0.1866
Electronic spatial extent r2 (Bohr^2): 1350.1179
Zero-point vibrational energy (Hartree): 0.134479
Internal energy at 0 K (Hartree): -455.124412
Internal energy at 298.15 K (Hartree): -455.115228
Enthalpy at 298.15 K (Hartree): -455.114284
Free energy at 298.15 K (Hartree): -455.159223
Heat capacity at 298.15 K (cal/mol K): 32.617
Atomization energy at 0 K (kcal/mol): -1626.1820433921
Atomization energy at 298.15 K (kcal/mol): -1635.527534929
Atomization enthalpy at 298.15 K (kcal/mol): -1645.010450937
Atomization free energy at 298.15 K (kcal/mol): -1511.270085276