Molecule SMILES: C1CN(C(=O)C=C1)C=O
Rotational constants A, B, C (GHz): 2.94844, 1.48395, 1.03656
Dipole moment mu (Debye): 6.5314
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0583
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 1106.3925
Zero-point vibrational energy (Hartree): 0.125483
Internal energy at 0 K (Hartree): -437.946621
Internal energy at 298.15 K (Hartree): -437.938817
Enthalpy at 298.15 K (Hartree): -437.937873
Free energy at 298.15 K (Hartree): -437.979401
Heat capacity at 298.15 K (cal/mol K): 28.77
Atomization energy at 0 K (kcal/mol): -1663.563382031
Atomization energy at 298.15 K (kcal/mol): -1672.886910753
Atomization enthalpy at 298.15 K (kcal/mol): -1681.776830756
Atomization free energy at 298.15 K (kcal/mol): -1554.370540941