Molecule SMILES: C1C(=NO)CC12COC2
Rotational constants A, B, C (GHz): 5.11995, 0.84552, 0.81994
Dipole moment mu (Debye): 1.0281
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1404.8867
Zero-point vibrational energy (Hartree): 0.146142
Internal energy at 0 K (Hartree): -439.004534
Internal energy at 298.15 K (Hartree): -438.995875
Enthalpy at 298.15 K (Hartree): -438.994931
Free energy at 298.15 K (Hartree): -439.03952
Heat capacity at 298.15 K (cal/mol K): 31.747
Atomization energy at 0 K (kcal/mol): -1699.561690834
Atomization energy at 298.15 K (kcal/mol): -1710.1258048491
Atomization enthalpy at 298.15 K (kcal/mol): -1720.201716862
Atomization free energy at 298.15 K (kcal/mol): -1578.382172826