Molecule SMILES: CC1(O)CC(=NO)C1O
Rotational constants A, B, C (GHz): 2.62057, 1.17809, 1.00252
Dipole moment mu (Debye): 2.5909
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1232.3706
Zero-point vibrational energy (Hartree): 0.143961
Internal energy at 0 K (Hartree): -476.164098
Internal energy at 298.15 K (Hartree): -476.154217
Enthalpy at 298.15 K (Hartree): -476.153273
Free energy at 298.15 K (Hartree): -476.198462
Heat capacity at 298.15 K (cal/mol K): 36.641
Atomization energy at 0 K (kcal/mol): -1663.0136841471
Atomization energy at 298.15 K (kcal/mol): -1672.810354655
Atomization enthalpy at 298.15 K (kcal/mol): -1682.886266668
Atomization free energy at 298.15 K (kcal/mol): -1541.187831869