Molecule SMILES: c1[nH]c2c(n1)COCC2
Rotational constants A, B, C (GHz): 3.52953, 1.55038, 1.1183
Dipole moment mu (Debye): 4.0421
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1044.9371
Zero-point vibrational energy (Hartree): 0.140406
Internal energy at 0 K (Hartree): -418.05093
Internal energy at 298.15 K (Hartree): -418.044029
Enthalpy at 298.15 K (Hartree): -418.043084
Free energy at 298.15 K (Hartree): -418.082198
Heat capacity at 298.15 K (cal/mol K): 27.289
Atomization energy at 0 K (kcal/mol): -1716.7472798171
Atomization energy at 298.15 K (kcal/mol): -1727.5260019101
Atomization enthalpy at 298.15 K (kcal/mol): -1737.0082904091
Atomization free energy at 298.15 K (kcal/mol): -1599.8680809861