Molecule SMILES: c1c(nno1)COC=O
Rotational constants A, B, C (GHz): 5.1157, 0.84071, 0.7585
Dipole moment mu (Debye): 1.2658
Isotropic polarizability alpha (Bohr^3): 60.82
HOMO energy (Hartree): -0.2891
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1379.0133
Zero-point vibrational energy (Hartree): 0.088074
Internal energy at 0 K (Hartree): -489.869795
Internal energy at 298.15 K (Hartree): -489.861939
Enthalpy at 298.15 K (Hartree): -489.860994
Free energy at 298.15 K (Hartree): -489.904498
Heat capacity at 298.15 K (cal/mol K): 26.477
Atomization energy at 0 K (kcal/mol): -1330.4169714041
Atomization energy at 298.15 K (kcal/mol): -1337.040956408
Atomization enthalpy at 298.15 K (kcal/mol): -1344.151260887
Atomization free energy at 298.15 K (kcal/mol): -1241.9231421881