Molecule SMILES: CC(=NO)C1OCC1O
Rotational constants A, B, C (GHz): 2.74556, 1.26203, 0.93923
Dipole moment mu (Debye): 1.5426
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1240.7607
Zero-point vibrational energy (Hartree): 0.145138
Internal energy at 0 K (Hartree): -476.15645
Internal energy at 298.15 K (Hartree): -476.146874
Enthalpy at 298.15 K (Hartree): -476.14593
Free energy at 298.15 K (Hartree): -476.191973
Heat capacity at 298.15 K (cal/mol K): 34.145
Atomization energy at 0 K (kcal/mol): -1658.2144953151
Atomization energy at 298.15 K (kcal/mol): -1668.202556068
Atomization enthalpy at 298.15 K (kcal/mol): -1678.278468081
Atomization free energy at 298.15 K (kcal/mol): -1537.1159259681