Molecule SMILES: OCC12CC(O1)C2=NO
Rotational constants A, B, C (GHz): 2.28121, 1.45081, 1.04804
Dipole moment mu (Debye): 1.1808
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1146.3547
Zero-point vibrational energy (Hartree): 0.122165
Internal energy at 0 K (Hartree): -474.884463
Internal energy at 298.15 K (Hartree): -474.875865
Enthalpy at 298.15 K (Hartree): -474.874921
Free energy at 298.15 K (Hartree): -474.918198
Heat capacity at 298.15 K (cal/mol K): 31.698
Atomization energy at 0 K (kcal/mol): -1487.8828248461
Atomization energy at 298.15 K (kcal/mol): -1496.707483913
Atomization enthalpy at 298.15 K (kcal/mol): -1505.597403916
Atomization free energy at 298.15 K (kcal/mol): -1379.033231179