Molecule SMILES: CC12C3OC1C3NC2=O
Rotational constants A, B, C (GHz): 2.9056, 1.91452, 1.33118
Dipole moment mu (Debye): 2.2459
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 929.4619
Zero-point vibrational energy (Hartree): 0.124497
Internal energy at 0 K (Hartree): -437.852065
Internal energy at 298.15 K (Hartree): -437.844893
Enthalpy at 298.15 K (Hartree): -437.843949
Free energy at 298.15 K (Hartree): -437.883334
Heat capacity at 298.15 K (cal/mol K): 28.546
Atomization energy at 0 K (kcal/mol): -1604.2286410271
Atomization energy at 298.15 K (kcal/mol): -1613.948755437
Atomization enthalpy at 298.15 K (kcal/mol): -1622.83867544
Atomization free energy at 298.15 K (kcal/mol): -1494.087633838