Molecule SMILES: C1C2C3C4C5OC13C5N24
Rotational constants A, B, C (GHz): 3.26244, 2.49301, 2.03305
Dipole moment mu (Debye): 1.0338
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 734.9455
Zero-point vibrational energy (Hartree): 0.126738
Internal energy at 0 K (Hartree): -400.581648
Internal energy at 298.15 K (Hartree): -400.57643
Enthalpy at 298.15 K (Hartree): -400.575486
Free energy at 298.15 K (Hartree): -400.610797
Heat capacity at 298.15 K (cal/mol K): 23.622
Atomization energy at 0 K (kcal/mol): -1571.215392537
Atomization energy at 298.15 K (kcal/mol): -1582.1622870421
Atomization enthalpy at 298.15 K (kcal/mol): -1591.052207045
Atomization free energy at 298.15 K (kcal/mol): -1460.00008994