Molecule SMILES: CC12C(O)C3C(N13)C2=O
Rotational constants A, B, C (GHz): 2.14409, 1.84811, 1.67194
Dipole moment mu (Debye): 4.0035
Isotropic polarizability alpha (Bohr^3): 68.8
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 928.5849
Zero-point vibrational energy (Hartree): 0.12316
Internal energy at 0 K (Hartree): -437.845944
Internal energy at 298.15 K (Hartree): -437.837884
Enthalpy at 298.15 K (Hartree): -437.83694
Free energy at 298.15 K (Hartree): -437.878353
Heat capacity at 298.15 K (cal/mol K): 30.201
Atomization energy at 0 K (kcal/mol): -1600.387658438
Atomization energy at 298.15 K (kcal/mol): -1609.550544856
Atomization enthalpy at 298.15 K (kcal/mol): -1618.440464859
Atomization free energy at 298.15 K (kcal/mol): -1490.962011509