Molecule SMILES: COC(=O)C1NCC=C1
Rotational constants A, B, C (GHz): 4.0097, 1.04251, 0.88778
Dipole moment mu (Debye): 2.1745
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1324.5141
Zero-point vibrational energy (Hartree): 0.147643
Internal energy at 0 K (Hartree): -439.108501
Internal energy at 298.15 K (Hartree): -439.099492
Enthalpy at 298.15 K (Hartree): -439.098548
Free energy at 298.15 K (Hartree): -439.143681
Heat capacity at 298.15 K (cal/mol K): 31.709
Atomization energy at 0 K (kcal/mol): -1764.801919037
Atomization energy at 298.15 K (kcal/mol): -1775.146404902
Atomization enthalpy at 298.15 K (kcal/mol): -1785.222316915
Atomization free energy at 298.15 K (kcal/mol): -1643.7441377751