Molecule SMILES: OC1C2C3C4N3C2C14O
Rotational constants A, B, C (GHz): 2.5728, 2.11715, 1.56886
Dipole moment mu (Debye): 1.3162
Isotropic polarizability alpha (Bohr^3): 65.73
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 867.0284
Zero-point vibrational energy (Hartree): 0.124794
Internal energy at 0 K (Hartree): -437.78702
Internal energy at 298.15 K (Hartree): -437.780082
Enthalpy at 298.15 K (Hartree): -437.779138
Free energy at 298.15 K (Hartree): -437.817941
Heat capacity at 298.15 K (cal/mol K): 28.216
Atomization energy at 0 K (kcal/mol): -1563.412318122
Atomization energy at 298.15 K (kcal/mol): -1573.279269638
Atomization enthalpy at 298.15 K (kcal/mol): -1582.169189641
Atomization free energy at 298.15 K (kcal/mol): -1453.0529378011