Molecule SMILES: CC12OC3CN4C1C2C34
Rotational constants A, B, C (GHz): 3.36175, 1.89573, 1.6407
Dipole moment mu (Debye): 0.8154
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 882.3271
Zero-point vibrational energy (Hartree): 0.149505
Internal energy at 0 K (Hartree): -401.881774
Internal energy at 298.15 K (Hartree): -401.875253
Enthalpy at 298.15 K (Hartree): -401.874309
Free energy at 298.15 K (Hartree): -401.912213
Heat capacity at 298.15 K (cal/mol K): 27.535
Atomization energy at 0 K (kcal/mol): -1759.2045387571
Atomization energy at 298.15 K (kcal/mol): -1771.110894523
Atomization enthalpy at 298.15 K (kcal/mol): -1781.186806536
Atomization free energy at 298.15 K (kcal/mol): -1635.427760998