Molecule SMILES: OC12CC3C(OC1=N)C23
Rotational constants A, B, C (GHz): 2.67377, 2.08546, 1.47901
Dipole moment mu (Debye): 2.3556
Isotropic polarizability alpha (Bohr^3): 68.58
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 888.8582
Zero-point vibrational energy (Hartree): 0.125896
Internal energy at 0 K (Hartree): -437.867098
Internal energy at 298.15 K (Hartree): -437.860373
Enthalpy at 298.15 K (Hartree): -437.859429
Free energy at 298.15 K (Hartree): -437.897837
Heat capacity at 298.15 K (cal/mol K): 27.85
Atomization energy at 0 K (kcal/mol): -1613.6619838241
Atomization energy at 298.15 K (kcal/mol): -1623.662594757
Atomization enthalpy at 298.15 K (kcal/mol): -1632.55251476
Atomization free energy at 298.15 K (kcal/mol): -1503.1883968651