Molecule SMILES: OC1C2CN3C2C13C=O
Rotational constants A, B, C (GHz): 2.81291, 1.67638, 1.27034
Dipole moment mu (Debye): 2.42
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 982.6932
Zero-point vibrational energy (Hartree): 0.12418
Internal energy at 0 K (Hartree): -437.822274
Internal energy at 298.15 K (Hartree): -437.814751
Enthalpy at 298.15 K (Hartree): -437.813807
Free energy at 298.15 K (Hartree): -437.854359
Heat capacity at 298.15 K (cal/mol K): 28.679
Atomization energy at 0 K (kcal/mol): -1585.534520408
Atomization energy at 298.15 K (kcal/mol): -1595.034379159
Atomization enthalpy at 298.15 K (kcal/mol): -1603.924299162
Atomization free energy at 298.15 K (kcal/mol): -1475.905560563