Molecule SMILES: CCN=C1C=CC(=O)O1
Rotational constants A, B, C (GHz): 4.09743, 0.96484, 0.81645
Dipole moment mu (Debye): 2.5526
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): -0.0872
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 1387.9563
Zero-point vibrational energy (Hartree): 0.124237
Internal energy at 0 K (Hartree): -437.94522
Internal energy at 298.15 K (Hartree): -437.936986
Enthalpy at 298.15 K (Hartree): -437.936042
Free energy at 298.15 K (Hartree): -437.979267
Heat capacity at 298.15 K (cal/mol K): 29.721
Atomization energy at 0 K (kcal/mol): -1662.6842419221
Atomization energy at 298.15 K (kcal/mol): -1671.737941774
Atomization enthalpy at 298.15 K (kcal/mol): -1680.627861777
Atomization free energy at 298.15 K (kcal/mol): -1554.286454735