Molecule SMILES: CC12OC1C1C2OC1=N
Rotational constants A, B, C (GHz): 4.06097, 1.3768, 1.26758
Dipole moment mu (Debye): 3.9181
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1016.2636
Zero-point vibrational energy (Hartree): 0.123651
Internal energy at 0 K (Hartree): -437.831898
Internal energy at 298.15 K (Hartree): -437.824512
Enthalpy at 298.15 K (Hartree): -437.823568
Free energy at 298.15 K (Hartree): -437.863591
Heat capacity at 298.15 K (cal/mol K): 28.737
Atomization energy at 0 K (kcal/mol): -1591.5736670241
Atomization energy at 298.15 K (kcal/mol): -1601.1594945081
Atomization enthalpy at 298.15 K (kcal/mol): -1610.049414511
Atomization free energy at 298.15 K (kcal/mol): -1481.698723651