Molecule SMILES: CC(=NO)C
Rotational constants A, B, C (GHz): 8.63483, 4.11977, 2.88825
Dipole moment mu (Debye): 0.6875
Isotropic polarizability alpha (Bohr^3): 45.37
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 452.5112
Zero-point vibrational energy (Hartree): 0.100501
Internal energy at 0 K (Hartree): -248.375248
Internal energy at 298.15 K (Hartree): -248.368823
Enthalpy at 298.15 K (Hartree): -248.367879
Free energy at 298.15 K (Hartree): -248.405354
Heat capacity at 298.15 K (cal/mol K): 21.616
Atomization energy at 0 K (kcal/mol): -1057.089738729
Atomization energy at 298.15 K (kcal/mol): -1063.722508859
Atomization enthalpy at 298.15 K (kcal/mol): -1070.242954878
Atomization free energy at 298.15 K (kcal/mol): -982.983435865