Molecule SMILES: CC(C)C1COC(N)=N1
Rotational constants A, B, C (GHz): 3.36659, 1.05365, 0.84621
Dipole moment mu (Debye): 1.4718
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1404.7335
Zero-point vibrational energy (Hartree): 0.183191
Internal energy at 0 K (Hartree): -420.443649
Internal energy at 298.15 K (Hartree): -420.434085
Enthalpy at 298.15 K (Hartree): -420.433141
Free energy at 298.15 K (Hartree): -420.478175
Heat capacity at 298.15 K (cal/mol K): 35.831
Atomization energy at 0 K (kcal/mol): -1962.4967469601
Atomization energy at 298.15 K (kcal/mol): -1975.158623562
Atomization enthalpy at 298.15 K (kcal/mol): -1987.01352359
Atomization free energy at 298.15 K (kcal/mol): -1820.9200489071