Molecule SMILES: OC12C3C4C5C(C13)C2N45
Rotational constants A, B, C (GHz): 3.69578, 1.81543, 1.80698
Dipole moment mu (Debye): 1.1534
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 814.5115
Zero-point vibrational energy (Hartree): 0.126509
Internal energy at 0 K (Hartree): -400.66591
Internal energy at 298.15 K (Hartree): -400.66005
Enthalpy at 298.15 K (Hartree): -400.659106
Free energy at 298.15 K (Hartree): -400.695696
Heat capacity at 298.15 K (cal/mol K): 25.535
Atomization energy at 0 K (kcal/mol): -1624.0905558951
Atomization energy at 298.15 K (kcal/mol): -1634.6345896221
Atomization enthalpy at 298.15 K (kcal/mol): -1643.524509625
Atomization free energy at 298.15 K (kcal/mol): -1513.2749765311