Molecule SMILES: CC1(O)C2C3N2C1C3=O
Rotational constants A, B, C (GHz): 3.01319, 1.63051, 1.34469
Dipole moment mu (Debye): 2.7594
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 961.1431
Zero-point vibrational energy (Hartree): 0.123067
Internal energy at 0 K (Hartree): -437.838207
Internal energy at 298.15 K (Hartree): -437.830521
Enthalpy at 298.15 K (Hartree): -437.829577
Free energy at 298.15 K (Hartree): -437.869972
Heat capacity at 298.15 K (cal/mol K): 30.041
Atomization energy at 0 K (kcal/mol): -1595.5326213051
Atomization energy at 298.15 K (kcal/mol): -1604.930196089
Atomization enthalpy at 298.15 K (kcal/mol): -1613.820116092
Atomization free energy at 298.15 K (kcal/mol): -1485.70285858