Molecule SMILES: O=CC1COC(=O)N1
Rotational constants A, B, C (GHz): 3.66282, 1.7939, 1.42217
Dipole moment mu (Debye): 5.394
Isotropic polarizability alpha (Bohr^3): 54.4
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 845.9481
Zero-point vibrational energy (Hartree): 0.096206
Internal energy at 0 K (Hartree): -435.789161
Internal energy at 298.15 K (Hartree): -435.782244
Enthalpy at 298.15 K (Hartree): -435.7813
Free energy at 298.15 K (Hartree): -435.820974
Heat capacity at 298.15 K (cal/mol K): 24.34
Atomization energy at 0 K (kcal/mol): -1332.2706329901
Atomization energy at 298.15 K (kcal/mol): -1339.483848945
Atomization enthalpy at 298.15 K (kcal/mol): -1346.595408442
Atomization free energy at 298.15 K (kcal/mol): -1244.713047202