Molecule SMILES: CC(=NO)C1C(O)C1O
Rotational constants A, B, C (GHz): 2.40795, 1.21938, 1.14474
Dipole moment mu (Debye): 2.519
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1183.6547
Zero-point vibrational energy (Hartree): 0.144436
Internal energy at 0 K (Hartree): -476.158437
Internal energy at 298.15 K (Hartree): -476.1487
Enthalpy at 298.15 K (Hartree): -476.147755
Free energy at 298.15 K (Hartree): -476.193116
Heat capacity at 298.15 K (cal/mol K): 35.932
Atomization energy at 0 K (kcal/mol): -1659.461355698
Atomization energy at 298.15 K (kcal/mol): -1669.3483875021
Atomization enthalpy at 298.15 K (kcal/mol): -1679.423672006
Atomization free energy at 298.15 K (kcal/mol): -1537.833168755