Molecule SMILES: c1nc(on1)COC=O
Rotational constants A, B, C (GHz): 4.81122, 0.91655, 0.8142
Dipole moment mu (Debye): 3.148
Isotropic polarizability alpha (Bohr^3): 60.73
HOMO energy (Hartree): -0.2928
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1306.1371
Zero-point vibrational energy (Hartree): 0.089124
Internal energy at 0 K (Hartree): -489.892023
Internal energy at 298.15 K (Hartree): -489.884244
Enthalpy at 298.15 K (Hartree): -489.8833
Free energy at 298.15 K (Hartree): -489.927891
Heat capacity at 298.15 K (cal/mol K): 25.849
Atomization energy at 0 K (kcal/mol): -1344.3652414561
Atomization energy at 298.15 K (kcal/mol): -1351.0375446531
Atomization enthalpy at 298.15 K (kcal/mol): -1358.1484766411
Atomization free energy at 298.15 K (kcal/mol): -1256.602460225