Molecule SMILES: C1CN(C=C1C=O)C=O
Rotational constants A, B, C (GHz): 4.2182, 0.93739, 0.7743
Dipole moment mu (Debye): 3.1188
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0638
HOMO-LUMO gap (Hartree): 0.1705
Electronic spatial extent r2 (Bohr^2): 1381.3078
Zero-point vibrational energy (Hartree): 0.124721
Internal energy at 0 K (Hartree): -437.940303
Internal energy at 298.15 K (Hartree): -437.931906
Enthalpy at 298.15 K (Hartree): -437.930962
Free energy at 298.15 K (Hartree): -437.974699
Heat capacity at 298.15 K (cal/mol K): 29.215
Atomization energy at 0 K (kcal/mol): -1659.598780169
Atomization energy at 298.15 K (kcal/mol): -1668.550196054
Atomization enthalpy at 298.15 K (kcal/mol): -1677.440116057
Atomization free energy at 298.15 K (kcal/mol): -1551.419993623