Molecule SMILES: N=COC1=COC(=O)O1
Rotational constants A, B, C (GHz): 5.00092, 0.96861, 0.82413
Dipole moment mu (Debye): 2.6442
Isotropic polarizability alpha (Bohr^3): 59.99
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1270.9651
Zero-point vibrational energy (Hartree): 0.076671
Internal energy at 0 K (Hartree): -509.788645
Internal energy at 298.15 K (Hartree): -509.78108
Enthalpy at 298.15 K (Hartree): -509.780135
Free energy at 298.15 K (Hartree): -509.822163
Heat capacity at 298.15 K (cal/mol K): 26.316
Atomization energy at 0 K (kcal/mol): -1291.765554549
Atomization energy at 298.15 K (kcal/mol): -1297.683591928
Atomization enthalpy at 298.15 K (kcal/mol): -1304.200900402
Atomization free energy at 298.15 K (kcal/mol): -1209.265691301