Molecule SMILES: CC(CC=O)C(C)=NO
Rotational constants A, B, C (GHz): 3.14867, 0.80956, 0.69551
Dipole moment mu (Debye): 2.9235
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1618.9743
Zero-point vibrational energy (Hartree): 0.16641
Internal energy at 0 K (Hartree): -440.261809
Internal energy at 298.15 K (Hartree): -440.250894
Enthalpy at 298.15 K (Hartree): -440.24995
Free energy at 298.15 K (Hartree): -440.29898
Heat capacity at 298.15 K (cal/mol K): 37.968
Atomization energy at 0 K (kcal/mol): -1860.6614488951
Atomization energy at 298.15 K (kcal/mol): -1871.5870080941
Atomization enthalpy at 298.15 K (kcal/mol): -1882.8489121171
Atomization free energy at 298.15 K (kcal/mol): -1727.48207628