Molecule SMILES: C1OC1C12C3C4C(C13)N24
Rotational constants A, B, C (GHz): 4.71998, 1.31077, 1.2652
Dipole moment mu (Debye): 0.8762
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0528
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1005.8223
Zero-point vibrational energy (Hartree): 0.12411
Internal energy at 0 K (Hartree): -400.590897
Internal energy at 298.15 K (Hartree): -400.584068
Enthalpy at 298.15 K (Hartree): -400.583124
Free energy at 298.15 K (Hartree): -400.622625
Heat capacity at 298.15 K (cal/mol K): 26.611
Atomization energy at 0 K (kcal/mol): -1577.0192232781
Atomization energy at 298.15 K (kcal/mol): -1586.9552007841
Atomization enthalpy at 298.15 K (kcal/mol): -1595.845120787
Atomization free energy at 298.15 K (kcal/mol): -1467.4222663921