Molecule SMILES: C1N=C2OC3C4OC13C24
Rotational constants A, B, C (GHz): 3.24696, 1.69019, 1.16903
Dipole moment mu (Debye): 2.3655
Isotropic polarizability alpha (Bohr^3): 67.23
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 971.8214
Zero-point vibrational energy (Hartree): 0.10227
Internal energy at 0 K (Hartree): -436.70653
Internal energy at 298.15 K (Hartree): -436.699958
Enthalpy at 298.15 K (Hartree): -436.699014
Free energy at 298.15 K (Hartree): -436.73764
Heat capacity at 298.15 K (cal/mol K): 25.527
Atomization energy at 0 K (kcal/mol): -1513.246738626
Atomization energy at 298.15 K (kcal/mol): -1521.566252948
Atomization enthalpy at 298.15 K (kcal/mol): -1529.270180941
Atomization free energy at 298.15 K (kcal/mol): -1416.376919278