Molecule SMILES: OC1CN2C3C2C(=O)C13
Rotational constants A, B, C (GHz): 2.40475, 2.06488, 1.40743
Dipole moment mu (Debye): 3.6662
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 920.793
Zero-point vibrational energy (Hartree): 0.125314
Internal energy at 0 K (Hartree): -437.854358
Internal energy at 298.15 K (Hartree): -437.847259
Enthalpy at 298.15 K (Hartree): -437.846315
Free energy at 298.15 K (Hartree): -437.885933
Heat capacity at 298.15 K (cal/mol K): 27.866
Atomization energy at 0 K (kcal/mol): -1605.667519164
Atomization energy at 298.15 K (kcal/mol): -1615.433441731
Atomization enthalpy at 298.15 K (kcal/mol): -1624.323361734
Atomization free energy at 298.15 K (kcal/mol): -1495.7185297291