Molecule SMILES: CC1=CC2OC1OC2=N
Rotational constants A, B, C (GHz): 3.22077, 1.46643, 1.43111
Dipole moment mu (Debye): 3.0742
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 983.4542
Zero-point vibrational energy (Hartree): 0.125569
Internal energy at 0 K (Hartree): -437.890218
Internal energy at 298.15 K (Hartree): -437.883088
Enthalpy at 298.15 K (Hartree): -437.882144
Free energy at 298.15 K (Hartree): -437.921725
Heat capacity at 298.15 K (cal/mol K): 27.973
Atomization energy at 0 K (kcal/mol): -1628.1699919041
Atomization energy at 298.15 K (kcal/mol): -1637.916461692
Atomization enthalpy at 298.15 K (kcal/mol): -1646.806381695
Atomization free energy at 298.15 K (kcal/mol): -1518.178331857