Molecule SMILES: CC12C3N1C(C2O)C3=O
Rotational constants A, B, C (GHz): 2.6649, 1.69576, 1.32503
Dipole moment mu (Debye): 3.4523
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 984.5978
Zero-point vibrational energy (Hartree): 0.123294
Internal energy at 0 K (Hartree): -437.845363
Internal energy at 298.15 K (Hartree): -437.837432
Enthalpy at 298.15 K (Hartree): -437.836488
Free energy at 298.15 K (Hartree): -437.87758
Heat capacity at 298.15 K (cal/mol K): 30.084
Atomization energy at 0 K (kcal/mol): -1600.0230757091
Atomization energy at 298.15 K (kcal/mol): -1609.266910788
Atomization enthalpy at 298.15 K (kcal/mol): -1618.156830791
Atomization free energy at 298.15 K (kcal/mol): -1490.4769470521