Molecule SMILES: CN=COc1cocn1
Rotational constants A, B, C (GHz): 6.93271, 0.77458, 0.69975
Dipole moment mu (Debye): 2.0708
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1544.0868
Zero-point vibrational energy (Hartree): 0.112353
Internal energy at 0 K (Hartree): -453.961194
Internal energy at 298.15 K (Hartree): -453.95292
Enthalpy at 298.15 K (Hartree): -453.951976
Free energy at 298.15 K (Hartree): -453.996718
Heat capacity at 298.15 K (cal/mol K): 28.664
Atomization energy at 0 K (kcal/mol): -1524.103899344
Atomization energy at 298.15 K (kcal/mol): -1532.243318583
Atomization enthalpy at 298.15 K (kcal/mol): -1540.540242581
Atomization free energy at 298.15 K (kcal/mol): -1423.010316917