Molecule SMILES: COCC12C3C4C(C13)N24
Rotational constants A, B, C (GHz): 5.33219, 1.02731, 0.9944
Dipole moment mu (Debye): 1.2475
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0613
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1244.4914
Zero-point vibrational energy (Hartree): 0.146449
Internal energy at 0 K (Hartree): -401.805068
Internal energy at 298.15 K (Hartree): -401.79701
Enthalpy at 298.15 K (Hartree): -401.796066
Free energy at 298.15 K (Hartree): -401.83851
Heat capacity at 298.15 K (cal/mol K): 29.83
Atomization energy at 0 K (kcal/mol): -1711.0708334031
Atomization energy at 298.15 K (kcal/mol): -1722.0127078361
Atomization enthalpy at 298.15 K (kcal/mol): -1732.088619849
Atomization free energy at 298.15 K (kcal/mol): -1589.178465171