Molecule SMILES: Cc1coc2c1onn2
Rotational constants A, B, C (GHz): 3.4153, 1.66894, 1.12894
Dipole moment mu (Debye): 4.4573
Isotropic polarizability alpha (Bohr^3): 67.34
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 988.5182
Zero-point vibrational energy (Hartree): 0.089633
Internal energy at 0 K (Hartree): -452.719885
Internal energy at 298.15 K (Hartree): -452.712939
Enthalpy at 298.15 K (Hartree): -452.711994
Free energy at 298.15 K (Hartree): -452.751296
Heat capacity at 298.15 K (cal/mol K): 25.86
Atomization energy at 0 K (kcal/mol): -1373.0229499771
Atomization energy at 298.15 K (kcal/mol): -1380.2185956801
Atomization enthalpy at 298.15 K (kcal/mol): -1387.3289001591
Atomization free energy at 298.15 K (kcal/mol): -1282.7193848051