Molecule SMILES: CCC1=CCOC1=NC
Rotational constants A, B, C (GHz): 1.98927, 1.56433, 0.94255
Dipole moment mu (Debye): 2.4012
Isotropic polarizability alpha (Bohr^3): 86.78
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1302.058
Zero-point vibrational energy (Hartree): 0.170536
Internal energy at 0 K (Hartree): -403.181013
Internal energy at 298.15 K (Hartree): -403.171458
Enthalpy at 298.15 K (Hartree): -403.170513
Free energy at 298.15 K (Hartree): -403.216392
Heat capacity at 298.15 K (cal/mol K): 34.014
Atomization energy at 0 K (kcal/mol): -1946.6370844941
Atomization energy at 298.15 K (kcal/mol): -1958.416683442
Atomization enthalpy at 298.15 K (kcal/mol): -1969.677959956
Atomization free energy at 298.15 K (kcal/mol): -1812.589239423