Molecule SMILES: CC1COC(O1)C(N)=N
Rotational constants A, B, C (GHz): 3.37807, 1.09587, 1.00166
Dipole moment mu (Debye): 3.6702
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1268.0261
Zero-point vibrational energy (Hartree): 0.159736
Internal energy at 0 K (Hartree): -456.353885
Internal energy at 298.15 K (Hartree): -456.344825
Enthalpy at 298.15 K (Hartree): -456.343881
Free energy at 298.15 K (Hartree): -456.388542
Heat capacity at 298.15 K (cal/mol K): 33.56
Atomization energy at 0 K (kcal/mol): -1769.8357962351
Atomization energy at 298.15 K (kcal/mol): -1781.0362043761
Atomization enthalpy at 298.15 K (kcal/mol): -1791.7051123941
Atomization free energy at 298.15 K (kcal/mol): -1641.456239961