Molecule SMILES: C1C2C3CC4(COC24)N13
Rotational constants A, B, C (GHz): 2.99127, 2.14437, 1.76424
Dipole moment mu (Debye): 1.7516
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 838.2661
Zero-point vibrational energy (Hartree): 0.150935
Internal energy at 0 K (Hartree): -401.847001
Internal energy at 298.15 K (Hartree): -401.841032
Enthalpy at 298.15 K (Hartree): -401.840088
Free energy at 298.15 K (Hartree): -401.876907
Heat capacity at 298.15 K (cal/mol K): 25.987
Atomization energy at 0 K (kcal/mol): -1737.3841683
Atomization energy at 298.15 K (kcal/mol): -1749.6369090341
Atomization enthalpy at 298.15 K (kcal/mol): -1759.712821047
Atomization free energy at 298.15 K (kcal/mol): -1613.2729282441