Molecule SMILES: O=C1CC2C1NCC2=O
Rotational constants A, B, C (GHz): 2.94342, 1.50434, 1.20871
Dipole moment mu (Debye): 1.3371
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.1829
Electronic spatial extent r2 (Bohr^2): 1018.5906
Zero-point vibrational energy (Hartree): 0.124681
Internal energy at 0 K (Hartree): -437.903066
Internal energy at 298.15 K (Hartree): -437.895504
Enthalpy at 298.15 K (Hartree): -437.89456
Free energy at 298.15 K (Hartree): -437.935797
Heat capacity at 298.15 K (cal/mol K): 28.48
Atomization energy at 0 K (kcal/mol): -1636.2322275361
Atomization energy at 298.15 K (kcal/mol): -1645.7076134361
Atomization enthalpy at 298.15 K (kcal/mol): -1654.597533439
Atomization free energy at 298.15 K (kcal/mol): -1527.0086385051