Molecule SMILES: OCCC12C3C4C(C13)N24
Rotational constants A, B, C (GHz): 4.75798, 0.98371, 0.95411
Dipole moment mu (Debye): 1.7379
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1265.9892
Zero-point vibrational energy (Hartree): 0.147027
Internal energy at 0 K (Hartree): -401.816154
Internal energy at 298.15 K (Hartree): -401.808188
Enthalpy at 298.15 K (Hartree): -401.807244
Free energy at 298.15 K (Hartree): -401.849244
Heat capacity at 298.15 K (cal/mol K): 30.33
Atomization energy at 0 K (kcal/mol): -1718.027398177
Atomization energy at 298.15 K (kcal/mol): -1729.027003438
Atomization enthalpy at 298.15 K (kcal/mol): -1739.102915451
Atomization free energy at 298.15 K (kcal/mol): -1595.9141467771