Molecule SMILES: CC1CC(=NO)C2OC12
Rotational constants A, B, C (GHz): 3.09973, 1.23737, 0.96703
Dipole moment mu (Debye): 1.8653
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1220.7468
Zero-point vibrational energy (Hartree): 0.147301
Internal energy at 0 K (Hartree): -439.042473
Internal energy at 298.15 K (Hartree): -439.034168
Enthalpy at 298.15 K (Hartree): -439.033224
Free energy at 298.15 K (Hartree): -439.075363
Heat capacity at 298.15 K (cal/mol K): 31.874
Atomization energy at 0 K (kcal/mol): -1723.368754785
Atomization energy at 298.15 K (kcal/mol): -1734.1550069861
Atomization enthalpy at 298.15 K (kcal/mol): -1744.2309189991
Atomization free energy at 298.15 K (kcal/mol): -1600.873977913