Molecule SMILES: CC(C=O)C1=CN=CO1
Rotational constants A, B, C (GHz): 3.38514, 1.06263, 0.97159
Dipole moment mu (Debye): 2.3132
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1233.7245
Zero-point vibrational energy (Hartree): 0.123777
Internal energy at 0 K (Hartree): -437.926166
Internal energy at 298.15 K (Hartree): -437.917693
Enthalpy at 298.15 K (Hartree): -437.916749
Free energy at 298.15 K (Hartree): -437.960638
Heat capacity at 298.15 K (cal/mol K): 29.604
Atomization energy at 0 K (kcal/mol): -1650.7276854361
Atomization energy at 298.15 K (kcal/mol): -1659.631410637
Atomization enthalpy at 298.15 K (kcal/mol): -1668.52133064
Atomization free energy at 298.15 K (kcal/mol): -1542.5965895741