Molecule SMILES: OC12C3CC(C1N3)C2=O
Rotational constants A, B, C (GHz): 2.66929, 1.99402, 1.48085
Dipole moment mu (Debye): 2.3364
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 893.7856
Zero-point vibrational energy (Hartree): 0.126062
Internal energy at 0 K (Hartree): -437.846846
Internal energy at 298.15 K (Hartree): -437.839992
Enthalpy at 298.15 K (Hartree): -437.839048
Free energy at 298.15 K (Hartree): -437.87785
Heat capacity at 298.15 K (cal/mol K): 27.713
Atomization energy at 0 K (kcal/mol): -1600.9536715561
Atomization energy at 298.15 K (kcal/mol): -1610.8733338281
Atomization enthalpy at 298.15 K (kcal/mol): -1619.763253831
Atomization free energy at 298.15 K (kcal/mol): -1490.6463744821