Molecule SMILES: O=CC1NCC(=O)C=C1
Rotational constants A, B, C (GHz): 4.43345, 1.00286, 0.85809
Dipole moment mu (Debye): 1.9932
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0699
HOMO-LUMO gap (Hartree): 0.1724
Electronic spatial extent r2 (Bohr^2): 1275.6953
Zero-point vibrational energy (Hartree): 0.124136
Internal energy at 0 K (Hartree): -437.906843
Internal energy at 298.15 K (Hartree): -437.898623
Enthalpy at 298.15 K (Hartree): -437.897679
Free energy at 298.15 K (Hartree): -437.940942
Heat capacity at 298.15 K (cal/mol K): 29.596
Atomization energy at 0 K (kcal/mol): -1638.602329029
Atomization energy at 298.15 K (kcal/mol): -1647.6648140071
Atomization enthalpy at 298.15 K (kcal/mol): -1656.55473401
Atomization free energy at 298.15 K (kcal/mol): -1530.23717231