Molecule SMILES: CNC(=O)C1OCC=C1
Rotational constants A, B, C (GHz): 3.28163, 1.1438, 0.95555
Dipole moment mu (Debye): 3.1318
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1267.1823
Zero-point vibrational energy (Hartree): 0.147861
Internal energy at 0 K (Hartree): -439.119828
Internal energy at 298.15 K (Hartree): -439.110899
Enthalpy at 298.15 K (Hartree): -439.109955
Free energy at 298.15 K (Hartree): -439.154409
Heat capacity at 298.15 K (cal/mol K): 31.759
Atomization energy at 0 K (kcal/mol): -1771.90971348
Atomization energy at 298.15 K (kcal/mol): -1782.304400065
Atomization enthalpy at 298.15 K (kcal/mol): -1792.380312078
Atomization free energy at 298.15 K (kcal/mol): -1650.476054327