Molecule SMILES: C1OC2C1C21COC=N1
Rotational constants A, B, C (GHz): 4.30447, 1.3229, 1.18811
Dipole moment mu (Debye): 1.2169
Isotropic polarizability alpha (Bohr^3): 69.53
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1026.5069
Zero-point vibrational energy (Hartree): 0.125823
Internal energy at 0 K (Hartree): -437.84289
Internal energy at 298.15 K (Hartree): -437.835976
Enthalpy at 298.15 K (Hartree): -437.835032
Free energy at 298.15 K (Hartree): -437.874524
Heat capacity at 298.15 K (cal/mol K): 26.55
Atomization energy at 0 K (kcal/mol): -1598.4712459521
Atomization energy at 298.15 K (kcal/mol): -1608.3532576841
Atomization enthalpy at 298.15 K (kcal/mol): -1617.243177687
Atomization free energy at 298.15 K (kcal/mol): -1488.559279548