Molecule SMILES: CC1=CCCOC1=N
Rotational constants A, B, C (GHz): 3.10088, 2.17528, 1.33946
Dipole moment mu (Debye): 3.0877
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 919.5522
Zero-point vibrational energy (Hartree): 0.143731
Internal energy at 0 K (Hartree): -363.895274
Internal energy at 298.15 K (Hartree): -363.887838
Enthalpy at 298.15 K (Hartree): -363.886894
Free energy at 298.15 K (Hartree): -363.926854
Heat capacity at 298.15 K (cal/mol K): 28.169
Atomization energy at 0 K (kcal/mol): -1671.523961205
Atomization energy at 298.15 K (kcal/mol): -1681.9669659831
Atomization enthalpy at 298.15 K (kcal/mol): -1691.4505095
Atomization free energy at 298.15 K (kcal/mol): -1557.59028962