Molecule SMILES: CC1N=COCC1=O
Rotational constants A, B, C (GHz): 2.90928, 2.28669, 1.443
Dipole moment mu (Debye): 1.3947
Isotropic polarizability alpha (Bohr^3): 62.02
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 852.7341
Zero-point vibrational energy (Hartree): 0.118957
Internal energy at 0 K (Hartree): -399.824357
Internal energy at 298.15 K (Hartree): -399.816816
Enthalpy at 298.15 K (Hartree): -399.815872
Free energy at 298.15 K (Hartree): -399.857402
Heat capacity at 298.15 K (cal/mol K): 26.667
Atomization energy at 0 K (kcal/mol): -1490.6896726031
Atomization energy at 298.15 K (kcal/mol): -1499.289055939
Atomization enthalpy at 298.15 K (kcal/mol): -1507.586607446
Atomization free energy at 298.15 K (kcal/mol): -1390.790239803