Molecule SMILES: CCC1=CC(=NC)OC1
Rotational constants A, B, C (GHz): 5.12738, 0.82661, 0.75688
Dipole moment mu (Debye): 3.36
Isotropic polarizability alpha (Bohr^3): 89.68
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1575.8741
Zero-point vibrational energy (Hartree): 0.170353
Internal energy at 0 K (Hartree): -403.179738
Internal energy at 298.15 K (Hartree): -403.170089
Enthalpy at 298.15 K (Hartree): -403.169145
Free energy at 298.15 K (Hartree): -403.215503
Heat capacity at 298.15 K (cal/mol K): 34.086
Atomization energy at 0 K (kcal/mol): -1945.8370105191
Atomization energy at 298.15 K (kcal/mol): -1957.5576236211
Atomization enthalpy at 298.15 K (kcal/mol): -1968.819527644
Atomization free energy at 298.15 K (kcal/mol): -1812.0313839221