Molecule SMILES: Cn1c(=O)ocn1
Rotational constants A, B, C (GHz): 4.12512, 3.63054, 1.95497
Dipole moment mu (Debye): 2.5479
Isotropic polarizability alpha (Bohr^3): 47.92
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 602.9633
Zero-point vibrational energy (Hartree): 0.079569
Internal energy at 0 K (Hartree): -376.609234
Internal energy at 298.15 K (Hartree): -376.603241
Enthalpy at 298.15 K (Hartree): -376.602297
Free energy at 298.15 K (Hartree): -376.639306
Heat capacity at 298.15 K (cal/mol K): 20.6
Atomization energy at 0 K (kcal/mol): -1111.284553514
Atomization energy at 298.15 K (kcal/mol): -1117.299854788
Atomization enthalpy at 298.15 K (kcal/mol): -1123.226049784
Atomization free energy at 298.15 K (kcal/mol): -1038.394990601