Molecule SMILES: CC(C=O)C1=NON=C1
Rotational constants A, B, C (GHz): 3.71128, 1.00249, 0.98249
Dipole moment mu (Debye): 1.8106
Isotropic polarizability alpha (Bohr^3): 67.09
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): -0.0639
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1222.0652
Zero-point vibrational energy (Hartree): 0.111059
Internal energy at 0 K (Hartree): -453.914674
Internal energy at 298.15 K (Hartree): -453.906336
Enthalpy at 298.15 K (Hartree): -453.905391
Free energy at 298.15 K (Hartree): -453.949253
Heat capacity at 298.15 K (cal/mol K): 28.834
Atomization energy at 0 K (kcal/mol): -1494.912180664
Atomization energy at 298.15 K (kcal/mol): -1503.0114393271
Atomization enthalpy at 298.15 K (kcal/mol): -1511.3077358161
Atomization free energy at 298.15 K (kcal/mol): -1393.2256022321