Molecule SMILES: CC1OCC(NC=O)=C1
Rotational constants A, B, C (GHz): 3.39866, 1.03632, 0.83251
Dipole moment mu (Debye): 2.7989
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1366.3941
Zero-point vibrational energy (Hartree): 0.147309
Internal energy at 0 K (Hartree): -439.1194
Internal energy at 298.15 K (Hartree): -439.110499
Enthalpy at 298.15 K (Hartree): -439.109555
Free energy at 298.15 K (Hartree): -439.153672
Heat capacity at 298.15 K (cal/mol K): 32.135
Atomization energy at 0 K (kcal/mol): -1771.641139628
Atomization energy at 298.15 K (kcal/mol): -1782.053396465
Atomization enthalpy at 298.15 K (kcal/mol): -1792.129308478
Atomization free energy at 298.15 K (kcal/mol): -1650.013580194