Molecule SMILES: CC12OC1C1OC(=N)C21
Rotational constants A, B, C (GHz): 3.15304, 1.5732, 1.31943
Dipole moment mu (Debye): 3.7353
Isotropic polarizability alpha (Bohr^3): 69.45
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 988.5506
Zero-point vibrational energy (Hartree): 0.123666
Internal energy at 0 K (Hartree): -437.831965
Internal energy at 298.15 K (Hartree): -437.824604
Enthalpy at 298.15 K (Hartree): -437.82366
Free energy at 298.15 K (Hartree): -437.863635
Heat capacity at 298.15 K (cal/mol K): 28.719
Atomization energy at 0 K (kcal/mol): -1591.6157101271
Atomization energy at 298.15 K (kcal/mol): -1601.217225336
Atomization enthalpy at 298.15 K (kcal/mol): -1610.107145339
Atomization free energy at 298.15 K (kcal/mol): -1481.726334047