Molecule SMILES: OC1C2C3C2N(C=O)C13
Rotational constants A, B, C (GHz): 2.88113, 1.82988, 1.38147
Dipole moment mu (Debye): 3.9938
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 923.9691
Zero-point vibrational energy (Hartree): 0.12482
Internal energy at 0 K (Hartree): -437.838283
Internal energy at 298.15 K (Hartree): -437.831104
Enthalpy at 298.15 K (Hartree): -437.83016
Free energy at 298.15 K (Hartree): -437.869859
Heat capacity at 298.15 K (cal/mol K): 28.037
Atomization energy at 0 K (kcal/mol): -1595.580311989
Atomization energy at 298.15 K (kcal/mol): -1605.296033836
Atomization enthalpy at 298.15 K (kcal/mol): -1614.185953839
Atomization free energy at 298.15 K (kcal/mol): -1485.6319500631