Molecule SMILES: COC=Nc1cocn1
Rotational constants A, B, C (GHz): 6.93261, 0.75716, 0.6856
Dipole moment mu (Debye): 2.0733
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1562.7589
Zero-point vibrational energy (Hartree): 0.112745
Internal energy at 0 K (Hartree): -453.96783
Internal energy at 298.15 K (Hartree): -453.959494
Enthalpy at 298.15 K (Hartree): -453.95855
Free energy at 298.15 K (Hartree): -454.002289
Heat capacity at 298.15 K (cal/mol K): 28.566
Atomization energy at 0 K (kcal/mol): -1528.268049068
Atomization energy at 298.15 K (kcal/mol): -1536.368562749
Atomization enthalpy at 298.15 K (kcal/mol): -1544.665486747
Atomization free energy at 298.15 K (kcal/mol): -1426.5061695561