Molecule SMILES: OC12COC1=NCCC2
Rotational constants A, B, C (GHz): 2.59047, 1.77731, 1.3151
Dipole moment mu (Debye): 2.3631
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1001.3831
Zero-point vibrational energy (Hartree): 0.149455
Internal energy at 0 K (Hartree): -439.077518
Internal energy at 298.15 K (Hartree): -439.069858
Enthalpy at 298.15 K (Hartree): -439.068914
Free energy at 298.15 K (Hartree): -439.109312
Heat capacity at 298.15 K (cal/mol K): 30.255
Atomization energy at 0 K (kcal/mol): -1745.3598076901
Atomization energy at 298.15 K (kcal/mol): -1756.550803196
Atomization enthalpy at 298.15 K (kcal/mol): -1766.626715209
Atomization free energy at 298.15 K (kcal/mol): -1622.177280954