Molecule SMILES: C1CC(=O)N(C=C1)C=O
Rotational constants A, B, C (GHz): 2.65738, 1.54403, 1.00271
Dipole moment mu (Debye): 3.713
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1126.8041
Zero-point vibrational energy (Hartree): 0.125778
Internal energy at 0 K (Hartree): -437.96021
Internal energy at 298.15 K (Hartree): -437.95252
Enthalpy at 298.15 K (Hartree): -437.951576
Free energy at 298.15 K (Hartree): -437.992671
Heat capacity at 298.15 K (cal/mol K): 28.757
Atomization energy at 0 K (kcal/mol): -1672.0906018321
Atomization energy at 298.15 K (kcal/mol): -1681.4856665801
Atomization enthalpy at 298.15 K (kcal/mol): -1690.375586583
Atomization free energy at 298.15 K (kcal/mol): -1562.697585371