Molecule SMILES: CC(O)C1=CON=C1O
Rotational constants A, B, C (GHz): 2.62417, 1.4086, 0.96371
Dipole moment mu (Debye): 1.8913
Isotropic polarizability alpha (Bohr^3): 66.23
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1170.2871
Zero-point vibrational energy (Hartree): 0.123753
Internal energy at 0 K (Hartree): -475.015728
Internal energy at 298.15 K (Hartree): -475.007254
Enthalpy at 298.15 K (Hartree): -475.00631
Free energy at 298.15 K (Hartree): -475.049108
Heat capacity at 298.15 K (cal/mol K): 31.543
Atomization energy at 0 K (kcal/mol): -1570.2527937311
Atomization energy at 298.15 K (kcal/mol): -1579.155263914
Atomization enthalpy at 298.15 K (kcal/mol): -1588.045183917
Atomization free energy at 298.15 K (kcal/mol): -1461.180434369