Molecule SMILES: CC(=NO)C1CC2OC12
Rotational constants A, B, C (GHz): 3.26748, 1.17005, 0.95726
Dipole moment mu (Debye): 2.0766
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1237.5036
Zero-point vibrational energy (Hartree): 0.145438
Internal energy at 0 K (Hartree): -439.001599
Internal energy at 298.15 K (Hartree): -438.992643
Enthalpy at 298.15 K (Hartree): -438.991699
Free energy at 298.15 K (Hartree): -439.036152
Heat capacity at 298.15 K (cal/mol K): 32.732
Atomization energy at 0 K (kcal/mol): -1697.719951919
Atomization energy at 298.15 K (kcal/mol): -1708.097695761
Atomization enthalpy at 298.15 K (kcal/mol): -1718.173607774
Atomization free energy at 298.15 K (kcal/mol): -1576.268722514