Molecule SMILES: CC(O)CC(C)=NO
Rotational constants A, B, C (GHz): 3.90163, 1.0552, 0.94402
Dipole moment mu (Debye): 1.5631
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1268.2619
Zero-point vibrational energy (Hartree): 0.161999
Internal energy at 0 K (Hartree): -402.163339
Internal energy at 298.15 K (Hartree): -402.153281
Enthalpy at 298.15 K (Hartree): -402.152337
Free energy at 298.15 K (Hartree): -402.198918
Heat capacity at 298.15 K (cal/mol K): 35.582
Atomization energy at 0 K (kcal/mol): -1702.7186886131
Atomization energy at 298.15 K (kcal/mol): -1713.292842772
Atomization enthalpy at 298.15 K (kcal/mol): -1723.962378299
Atomization free energy at 298.15 K (kcal/mol): -1577.667440075