Molecule SMILES: CC(=NO)C1OC1CO
Rotational constants A, B, C (GHz): 3.59083, 0.82892, 0.77909
Dipole moment mu (Debye): 1.4273
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1485.3246
Zero-point vibrational energy (Hartree): 0.144845
Internal energy at 0 K (Hartree): -476.151442
Internal energy at 298.15 K (Hartree): -476.141628
Enthalpy at 298.15 K (Hartree): -476.140684
Free energy at 298.15 K (Hartree): -476.186901
Heat capacity at 298.15 K (cal/mol K): 35.232
Atomization energy at 0 K (kcal/mol): -1655.071930243
Atomization energy at 298.15 K (kcal/mol): -1664.9106438541
Atomization enthalpy at 298.15 K (kcal/mol): -1674.986555867
Atomization free energy at 298.15 K (kcal/mol): -1533.93320032