Molecule SMILES: C(C1CO1)C1=COC=N1
Rotational constants A, B, C (GHz): 5.27762, 0.9432, 0.82502
Dipole moment mu (Debye): 1.0398
Isotropic polarizability alpha (Bohr^3): 69.71
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1331.0771
Zero-point vibrational energy (Hartree): 0.125276
Internal energy at 0 K (Hartree): -437.890024
Internal energy at 298.15 K (Hartree): -437.882351
Enthalpy at 298.15 K (Hartree): -437.881407
Free energy at 298.15 K (Hartree): -437.923749
Heat capacity at 298.15 K (cal/mol K): 27.666
Atomization energy at 0 K (kcal/mol): -1628.0482551581
Atomization energy at 298.15 K (kcal/mol): -1637.4539875591
Atomization enthalpy at 298.15 K (kcal/mol): -1646.3439075621
Atomization free energy at 298.15 K (kcal/mol): -1519.448410073