Molecule SMILES: CC1=COC(O)=CC1=N
Rotational constants A, B, C (GHz): 3.22034, 1.35269, 0.95813
Dipole moment mu (Debye): 3.5459
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 1172.8996
Zero-point vibrational energy (Hartree): 0.124994
Internal energy at 0 K (Hartree): -437.925829
Internal energy at 298.15 K (Hartree): -437.917748
Enthalpy at 298.15 K (Hartree): -437.916803
Free energy at 298.15 K (Hartree): -437.958245
Heat capacity at 298.15 K (cal/mol K): 30.855
Atomization energy at 0 K (kcal/mol): -1650.5162149031
Atomization energy at 298.15 K (kcal/mol): -1659.665923632
Atomization enthalpy at 298.15 K (kcal/mol): -1668.555216126
Atomization free energy at 298.15 K (kcal/mol): -1541.094960537