Molecule SMILES: O=CC1C=CNC1=O
Rotational constants A, B, C (GHz): 3.27649, 2.01363, 1.35352
Dipole moment mu (Debye): 3.3945
Isotropic polarizability alpha (Bohr^3): 59.89
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 851.9546
Zero-point vibrational energy (Hartree): 0.095274
Internal energy at 0 K (Hartree): -398.647659
Internal energy at 298.15 K (Hartree): -398.640596
Enthalpy at 298.15 K (Hartree): -398.639652
Free energy at 298.15 K (Hartree): -398.679467
Heat capacity at 298.15 K (cal/mol K): 25.332
Atomization energy at 0 K (kcal/mol): -1380.152707235
Atomization energy at 298.15 K (kcal/mol): -1387.2749343851
Atomization enthalpy at 298.15 K (kcal/mol): -1394.386493882
Atomization free energy at 298.15 K (kcal/mol): -1292.848007574