Molecule SMILES: c1c(nco1)C2COC2
Rotational constants A, B, C (GHz): 4.88894, 1.01663, 0.91306
Dipole moment mu (Debye): 1.7057
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1237.8267
Zero-point vibrational energy (Hartree): 0.12617
Internal energy at 0 K (Hartree): -437.886559
Internal energy at 298.15 K (Hartree): -437.879089
Enthalpy at 298.15 K (Hartree): -437.878145
Free energy at 298.15 K (Hartree): -437.920565
Heat capacity at 298.15 K (cal/mol K): 26.624
Atomization energy at 0 K (kcal/mol): -1625.873936473
Atomization energy at 298.15 K (kcal/mol): -1635.4070532011
Atomization enthalpy at 298.15 K (kcal/mol): -1644.296973204
Atomization free energy at 298.15 K (kcal/mol): -1517.4504214171